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 2inp_1_L DATA FIRST_RESID 3 DATA SEQUENCE QLVFIVFQDN DDSRYLAEAV MEDNPDAEMQ HQPAMIRIQA EKRLVINRET DATA SEQUENCE MEEKLGRDWD VQEMLINVXS IAGNVDEDXX HFILEW 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.125 176.000 0.209 0.000 1.003 3 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 3 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 4 L N 3.006 124.353 121.223 0.207 0.000 2.418 4 L HA 0.523 4.863 4.340 0.000 0.000 0.274 4 L C 0.886 177.995 176.870 0.398 0.000 1.135 4 L CA -0.133 54.868 54.840 0.269 0.000 0.870 4 L CB 0.920 43.111 42.059 0.219 0.000 1.154 4 L HN 0.686 nan 8.230 nan 0.000 0.462 5 V N 1.307 121.385 119.914 0.274 0.000 3.170 5 V HA 0.714 4.834 4.120 0.000 0.000 0.309 5 V C -0.328 175.856 176.094 0.150 0.000 1.071 5 V CA -0.558 61.781 62.300 0.065 0.000 1.063 5 V CB 1.410 33.121 31.823 -0.187 0.000 1.123 5 V HN 0.641 nan 8.190 nan 0.000 0.464 6 F N 0.385 120.332 119.950 -0.006 0.000 2.719 6 F HA 0.832 5.359 4.527 0.000 0.000 0.309 6 F C -1.425 174.322 175.800 -0.089 0.000 1.138 6 F CA -1.816 56.165 58.000 -0.032 0.000 0.943 6 F CB 1.357 40.350 39.000 -0.012 0.000 1.304 6 F HN 0.715 nan 8.300 nan 0.000 0.445 7 I N 2.600 123.307 120.570 0.229 0.000 2.610 7 I HA 0.764 4.934 4.170 0.000 0.000 0.289 7 I C -1.597 174.325 176.117 -0.326 0.000 1.163 7 I CA -0.756 60.479 61.300 -0.107 0.000 1.044 7 I CB 1.640 39.468 38.000 -0.286 0.000 1.251 7 I HN 1.077 nan 8.210 nan 0.000 0.424 8 V N 6.477 126.193 119.914 -0.329 0.000 2.581 8 V HA 0.743 4.863 4.120 0.000 0.000 0.303 8 V C -1.299 174.499 176.094 -0.494 0.000 1.041 8 V CA -0.401 61.694 62.300 -0.341 0.000 0.907 8 V CB 1.706 33.444 31.823 -0.142 0.000 0.994 8 V HN 0.585 nan 8.190 nan 0.000 0.442 9 F N 0.782 120.744 119.950 0.021 0.000 2.618 9 F HA 0.619 5.146 4.527 0.000 0.000 0.332 9 F C 0.226 176.042 175.800 0.027 0.000 1.061 9 F CA -1.276 56.736 58.000 0.020 0.000 0.974 9 F CB 1.640 40.648 39.000 0.014 0.000 1.310 9 F HN 0.475 nan 8.300 nan 0.000 0.491 10 Q N 1.329 121.281 119.800 0.252 0.000 2.388 10 Q HA -0.055 4.285 4.340 0.000 0.000 0.302 10 Q C -0.626 175.464 176.000 0.150 0.000 1.149 10 Q CA 0.291 56.188 55.803 0.156 0.000 1.014 10 Q CB -0.648 28.160 28.738 0.116 0.000 1.072 10 Q HN 0.347 nan 8.270 nan 0.000 0.395 11 D N 2.833 123.314 120.400 0.136 0.000 2.422 11 D HA -0.040 4.600 4.640 0.000 0.000 0.263 11 D C -0.452 175.890 176.300 0.069 0.000 1.334 11 D CA 0.310 54.385 54.000 0.124 0.000 1.105 11 D CB -0.094 40.779 40.800 0.121 0.000 1.107 11 D HN 0.347 nan 8.370 nan 0.000 0.522 12 N N 2.263 120.997 118.700 0.056 0.000 2.831 12 N HA 0.155 4.895 4.740 0.000 0.000 0.276 12 N C 0.090 175.605 175.510 0.008 0.000 1.416 12 N CA -0.577 52.492 53.050 0.032 0.000 0.799 12 N CB 1.720 40.231 38.487 0.040 0.000 1.554 12 N HN 0.141 nan 8.380 nan 0.000 0.541 13 D N -0.565 119.836 120.400 0.002 0.000 2.110 13 D HA 0.006 4.646 4.640 0.000 0.000 0.202 13 D C 0.680 176.965 176.300 -0.026 0.000 0.975 13 D CA 1.197 55.191 54.000 -0.010 0.000 0.839 13 D CB 0.259 41.056 40.800 -0.005 0.000 0.996 13 D HN 0.445 nan 8.370 nan 0.000 0.464 14 D N -0.187 120.202 120.400 -0.018 0.000 2.117 14 D HA -0.106 4.534 4.640 0.000 0.000 0.197 14 D C 2.063 178.306 176.300 -0.095 0.000 0.987 14 D CA 0.750 54.730 54.000 -0.032 0.000 0.829 14 D CB -0.305 40.501 40.800 0.011 0.000 0.961 14 D HN 0.118 nan 8.370 nan 0.000 0.460 15 S N 0.479 116.119 115.700 -0.100 0.000 2.419 15 S HA -0.142 4.328 4.470 0.000 0.000 0.233 15 S C 1.809 176.273 174.600 -0.227 0.000 1.016 15 S CA 0.467 58.535 58.200 -0.219 0.000 0.974 15 S CB 0.043 63.181 63.200 -0.103 0.000 0.786 15 S HN 0.232 nan 8.310 nan 0.000 0.492 16 R N 0.209 120.640 120.500 -0.114 0.000 2.094 16 R HA -0.231 4.109 4.340 0.000 0.000 0.239 16 R C 2.529 178.745 176.300 -0.141 0.000 1.137 16 R CA 2.292 58.338 56.100 -0.090 0.000 0.943 16 R CB -0.839 29.431 30.300 -0.050 0.000 0.850 16 R HN 0.583 nan 8.270 nan 0.000 0.433 17 Y N -0.541 119.663 120.300 -0.159 0.000 2.224 17 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 17 Y C 2.706 178.434 175.900 -0.287 0.000 1.146 17 Y CA 1.811 59.792 58.100 -0.197 0.000 1.182 17 Y CB -1.250 37.095 38.460 -0.190 0.000 0.983 17 Y HN 0.289 nan 8.280 nan 0.000 0.524 18 L N 0.289 121.293 121.223 -0.366 0.000 2.046 18 L HA 0.194 4.534 4.340 0.000 0.000 0.208 18 L C 2.871 179.434 176.870 -0.512 0.000 1.077 18 L CA 2.629 57.164 54.840 -0.507 0.000 0.747 18 L CB -1.879 39.779 42.059 -0.669 0.000 0.896 18 L HN 0.871 nan 8.230 nan 0.000 0.432 19 A N -0.320 122.217 122.820 -0.473 0.000 1.873 19 A HA 0.015 4.335 4.320 0.000 0.000 0.215 19 A C 2.450 179.964 177.584 -0.117 0.000 1.186 19 A CA 2.238 54.133 52.037 -0.236 0.000 0.616 19 A CB -1.031 17.899 19.000 -0.117 0.000 0.823 19 A HN 1.004 nan 8.150 nan 0.000 0.442 20 E N -0.309 119.817 120.200 -0.125 0.000 2.209 20 E HA 0.021 4.371 4.350 0.000 0.000 0.196 20 E C 2.113 178.655 176.600 -0.097 0.000 0.993 20 E CA 1.851 58.197 56.400 -0.089 0.000 0.819 20 E CB -1.052 28.596 29.700 -0.087 0.000 0.745 20 E HN 1.005 nan 8.360 nan 0.000 0.477 21 A N 0.064 122.796 122.820 -0.146 0.000 2.066 21 A HA 0.173 4.493 4.320 0.000 0.000 0.218 21 A C 2.450 179.990 177.584 -0.073 0.000 1.157 21 A CA 1.516 53.468 52.037 -0.142 0.000 0.670 21 A CB 0.082 18.937 19.000 -0.242 0.000 0.804 21 A HN 0.514 nan 8.150 nan 0.000 0.453 22 V N -0.804 119.085 119.914 -0.041 0.000 3.590 22 V HA 0.010 4.130 4.120 0.000 0.000 0.265 22 V C 1.824 177.934 176.094 0.027 0.000 1.239 22 V CA 0.772 63.089 62.300 0.029 0.000 1.117 22 V CB -0.112 31.780 31.823 0.116 0.000 0.818 22 V HN 0.447 nan 8.190 nan 0.000 0.451 23 M N 0.199 119.801 119.600 0.003 0.000 2.441 23 M HA 0.245 4.725 4.480 0.000 0.000 0.244 23 M C 1.331 177.629 176.300 -0.003 0.000 1.122 23 M CA 0.709 56.013 55.300 0.006 0.000 1.041 23 M CB -0.473 32.128 32.600 0.002 0.000 1.438 23 M HN 0.519 nan 8.290 nan 0.000 0.484 24 E N 0.313 120.504 120.200 -0.014 0.000 2.939 24 E HA 0.309 4.659 4.350 0.000 0.000 0.215 24 E C 0.274 176.865 176.600 -0.014 0.000 1.025 24 E CA -0.006 56.384 56.400 -0.017 0.000 1.259 24 E CB -0.256 29.426 29.700 -0.030 0.000 1.228 24 E HN 0.405 nan 8.360 nan 0.000 0.443 25 D N -0.794 119.604 120.400 -0.003 0.000 2.310 25 D HA -0.004 4.636 4.640 0.000 0.000 0.470 25 D C -0.355 175.952 176.300 0.012 0.000 1.038 25 D CA -0.099 53.903 54.000 0.003 0.000 1.012 25 D CB 0.577 41.380 40.800 0.005 0.000 1.458 25 D HN 0.334 nan 8.370 nan 0.000 0.457 26 N N 2.192 120.902 118.700 0.016 0.000 2.703 26 N HA 0.147 4.887 4.740 0.000 0.000 0.283 26 N C -2.373 173.149 175.510 0.019 0.000 1.851 26 N CA -0.850 52.213 53.050 0.021 0.000 0.826 26 N CB 1.999 40.506 38.487 0.034 0.000 1.239 26 N HN -0.019 nan 8.380 nan 0.000 0.495 27 P HA -0.058 nan 4.420 nan 0.000 0.240 27 P C -0.130 177.179 177.300 0.015 0.000 1.186 27 P CA 1.035 64.142 63.100 0.012 0.000 0.755 27 P CB 0.283 31.987 31.700 0.008 0.000 0.870 28 D N -0.858 119.553 120.400 0.020 0.000 2.392 28 D HA 0.132 4.772 4.640 0.000 0.000 0.206 28 D C 1.005 177.322 176.300 0.029 0.000 1.046 28 D CA -0.015 53.999 54.000 0.023 0.000 0.865 28 D CB -0.444 40.371 40.800 0.025 0.000 0.969 28 D HN 0.070 nan 8.370 nan 0.000 0.509 29 A N 1.028 123.866 122.820 0.031 0.000 2.477 29 A HA 0.157 4.477 4.320 0.000 0.000 0.246 29 A C 0.351 177.952 177.584 0.030 0.000 1.078 29 A CA -0.081 51.979 52.037 0.038 0.000 0.770 29 A CB 0.244 19.270 19.000 0.045 0.000 1.011 29 A HN 0.029 nan 8.150 nan 0.000 0.494 30 E N 3.109 123.327 120.200 0.030 0.000 2.109 30 E HA 0.381 4.731 4.350 0.000 0.000 0.278 30 E C -0.799 175.803 176.600 0.003 0.000 0.954 30 E CA -0.405 56.005 56.400 0.016 0.000 0.779 30 E CB 0.720 30.430 29.700 0.016 0.000 1.093 30 E HN 0.745 nan 8.360 nan 0.000 0.401 31 M N 5.915 125.507 119.600 -0.014 0.000 2.084 31 M HA 0.168 4.648 4.480 0.000 0.000 0.351 31 M C -0.620 175.619 176.300 -0.101 0.000 1.240 31 M CA -0.349 54.915 55.300 -0.059 0.000 1.083 31 M CB 0.748 33.309 32.600 -0.065 0.000 1.593 31 M HN 0.439 nan 8.290 nan 0.000 0.463 32 Q N 3.605 123.328 119.800 -0.127 0.000 2.297 32 Q HA 0.457 4.797 4.340 0.000 0.000 0.269 32 Q C -1.546 174.335 176.000 -0.198 0.000 1.051 32 Q CA -0.829 54.906 55.803 -0.113 0.000 0.869 32 Q CB 1.772 30.480 28.738 -0.049 0.000 1.346 32 Q HN 0.860 nan 8.270 nan 0.000 0.457 33 H N -0.096 118.976 119.070 0.004 0.000 2.547 33 H HA 0.319 4.875 4.556 0.000 0.000 0.342 33 H C -0.707 174.619 175.328 -0.004 0.000 1.048 33 H CA -0.473 55.578 56.048 0.006 0.000 1.204 33 H CB 2.029 31.797 29.762 0.011 0.000 1.493 33 H HN 0.487 nan 8.280 nan 0.000 0.511 34 Q N 3.225 123.101 119.800 0.126 0.000 2.252 34 Q HA 0.240 4.580 4.340 0.000 0.000 0.256 34 Q C -1.700 174.346 176.000 0.077 0.000 1.020 34 Q CA -2.082 53.763 55.803 0.069 0.000 0.913 34 Q CB 1.220 29.972 28.738 0.024 0.000 1.286 34 Q HN 0.433 nan 8.270 nan 0.000 0.480 35 P HA -0.180 nan 4.420 nan 0.000 0.203 35 P C -0.129 177.195 177.300 0.039 0.000 0.968 35 P CA 1.146 64.261 63.100 0.025 0.000 0.904 35 P CB -0.110 31.598 31.700 0.014 0.000 0.646 36 A N -0.248 122.593 122.820 0.034 0.000 2.810 36 A HA 0.328 4.648 4.320 0.000 0.000 0.247 36 A C 0.603 178.226 177.584 0.066 0.000 1.576 36 A CA 0.318 52.380 52.037 0.041 0.000 1.294 36 A CB -1.848 17.169 19.000 0.029 0.000 0.976 36 A HN 0.340 nan 8.150 nan 0.000 0.631 37 M N -1.833 117.827 119.600 0.099 0.000 2.426 37 M HA 0.600 5.080 4.480 0.000 0.000 0.289 37 M C -2.183 174.228 176.300 0.185 0.000 1.168 37 M CA -0.514 54.855 55.300 0.116 0.000 0.933 37 M CB 1.189 33.823 32.600 0.057 0.000 1.750 37 M HN -0.072 nan 8.290 nan 0.000 0.494 38 I N 2.640 123.308 120.570 0.163 0.000 2.354 38 I HA 0.622 4.792 4.170 0.000 0.000 0.286 38 I C 0.165 176.283 176.117 0.001 0.000 1.007 38 I CA -0.405 60.941 61.300 0.076 0.000 1.167 38 I CB 1.517 39.637 38.000 0.200 0.000 1.320 38 I HN 0.986 nan 8.210 nan 0.000 0.458 39 R N 7.242 127.685 120.500 -0.095 0.000 2.338 39 R HA 0.797 5.137 4.340 0.000 0.000 0.317 39 R C -0.878 175.368 176.300 -0.089 0.000 0.968 39 R CA -0.382 55.648 56.100 -0.117 0.000 0.849 39 R CB 0.897 31.103 30.300 -0.157 0.000 1.128 39 R HN 0.676 nan 8.270 nan 0.000 0.448 40 I N 3.671 124.214 120.570 -0.045 0.000 2.382 40 I HA 0.256 4.426 4.170 0.000 0.000 0.285 40 I C -0.182 175.969 176.117 0.057 0.000 1.007 40 I CA -0.981 60.329 61.300 0.017 0.000 1.142 40 I CB 1.708 39.762 38.000 0.091 0.000 1.289 40 I HN 0.625 nan 8.210 nan 0.000 0.453 41 Q N 4.316 124.147 119.800 0.051 0.000 2.189 41 Q HA 0.862 5.202 4.340 0.000 0.000 0.193 41 Q C -0.247 175.811 176.000 0.097 0.000 1.034 41 Q CA -0.557 55.306 55.803 0.099 0.000 1.062 41 Q CB 2.051 30.827 28.738 0.064 0.000 1.118 41 Q HN 0.812 nan 8.270 nan 0.000 0.569 42 A N 0.457 123.344 122.820 0.112 0.000 2.613 42 A HA 0.222 4.542 4.320 0.000 0.000 0.303 42 A C -1.371 176.280 177.584 0.112 0.000 0.915 42 A CA -0.659 51.433 52.037 0.091 0.000 0.654 42 A CB 0.226 19.270 19.000 0.073 0.000 1.280 42 A HN 0.531 nan 8.150 nan 0.000 0.407 43 E N 1.281 121.537 120.200 0.094 0.000 2.344 43 E HA 0.488 4.838 4.350 0.000 0.000 0.270 43 E C 1.228 177.905 176.600 0.127 0.000 1.021 43 E CA 1.883 58.349 56.400 0.110 0.000 0.887 43 E CB 0.828 30.573 29.700 0.076 0.000 0.997 43 E HN 2.229 nan 8.360 nan 0.000 0.429 44 K N 0.470 120.994 120.400 0.207 0.000 5.625 44 K HA -0.293 4.027 4.320 0.000 0.000 0.420 44 K C 0.785 177.450 176.600 0.108 0.000 0.485 44 K CA 2.938 59.370 56.287 0.240 0.000 1.772 44 K CB -2.449 30.149 32.500 0.164 0.000 1.074 44 K HN 1.267 nan 8.250 nan 0.000 0.653 45 R N -1.018 119.510 120.500 0.047 0.000 2.707 45 R HA 0.910 5.250 4.340 0.000 0.000 0.272 45 R C -0.849 175.451 176.300 -0.000 0.000 1.011 45 R CA 0.028 56.117 56.100 -0.018 0.000 0.893 45 R CB 1.160 31.447 30.300 -0.022 0.000 1.233 45 R HN 0.848 nan 8.270 nan 0.000 0.464 46 L N 0.760 121.976 121.223 -0.012 0.000 2.424 46 L HA 0.902 5.242 4.340 0.000 0.000 0.258 46 L C -1.084 175.815 176.870 0.048 0.000 0.995 46 L CA -1.380 53.478 54.840 0.031 0.000 0.821 46 L CB 2.531 44.621 42.059 0.052 0.000 1.383 46 L HN 0.596 nan 8.230 nan 0.000 0.410 47 V N 2.547 122.503 119.914 0.071 0.000 2.808 47 V HA 0.799 4.919 4.120 0.000 0.000 0.308 47 V C -0.549 175.622 176.094 0.129 0.000 1.099 47 V CA -0.323 62.035 62.300 0.097 0.000 0.920 47 V CB 1.970 33.812 31.823 0.032 0.000 1.014 47 V HN 0.578 nan 8.190 nan 0.000 0.425 48 I N 3.141 123.832 120.570 0.202 0.000 2.460 48 I HA 0.930 5.100 4.170 0.000 0.000 0.298 48 I C 0.106 176.346 176.117 0.205 0.000 0.989 48 I CA -0.026 61.380 61.300 0.177 0.000 1.173 48 I CB 1.333 39.464 38.000 0.218 0.000 1.338 48 I HN 1.126 nan 8.210 nan 0.000 0.456 49 N N 2.849 121.631 118.700 0.136 0.000 2.354 49 N HA 0.683 5.423 4.740 0.000 0.000 0.287 49 N C 1.135 176.739 175.510 0.157 0.000 1.016 49 N CA 0.180 53.325 53.050 0.158 0.000 0.871 49 N CB 1.356 39.900 38.487 0.095 0.000 1.299 49 N HN 1.711 nan 8.380 nan 0.000 0.482 50 R N 0.405 121.060 120.500 0.258 0.000 2.153 50 R HA -0.213 4.127 4.340 0.000 0.000 0.252 50 R C 1.804 178.200 176.300 0.160 0.000 1.158 50 R CA 2.467 58.761 56.100 0.324 0.000 0.975 50 R CB -1.264 29.209 30.300 0.288 0.000 0.871 50 R HN 0.840 nan 8.270 nan 0.000 0.450 51 E N -0.526 119.733 120.200 0.100 0.000 2.110 51 E HA -0.087 4.263 4.350 0.000 0.000 0.193 51 E C 2.256 178.853 176.600 -0.005 0.000 0.988 51 E CA 1.951 58.380 56.400 0.048 0.000 0.804 51 E CB -0.019 29.708 29.700 0.045 0.000 0.745 51 E HN 0.686 nan 8.360 nan 0.000 0.458 52 T N 0.125 114.659 114.554 -0.033 0.000 2.857 52 T HA -0.064 4.286 4.350 0.000 0.000 0.266 52 T C 1.647 176.246 174.700 -0.169 0.000 1.048 52 T CA 0.818 62.867 62.100 -0.084 0.000 1.139 52 T CB -0.046 68.773 68.868 -0.081 0.000 0.874 52 T HN 0.102 nan 8.240 nan 0.000 0.455 53 M N 1.097 120.529 119.600 -0.280 0.000 2.319 53 M HA 0.037 4.517 4.480 0.000 0.000 0.265 53 M C 2.059 178.176 176.300 -0.305 0.000 1.068 53 M CA 1.175 56.158 55.300 -0.528 0.000 1.118 53 M CB -0.690 31.145 32.600 -1.274 0.000 1.395 53 M HN 0.389 nan 8.290 nan 0.000 0.435 54 E N -0.367 119.774 120.200 -0.098 0.000 2.051 54 E HA -0.162 4.188 4.350 0.000 0.000 0.189 54 E C 1.822 178.411 176.600 -0.018 0.000 0.979 54 E CA 0.610 57.015 56.400 0.009 0.000 0.803 54 E CB 0.081 29.826 29.700 0.076 0.000 0.761 54 E HN 0.273 nan 8.360 nan 0.000 0.451 55 E N 1.022 121.203 120.200 -0.032 0.000 2.338 55 E HA -0.125 4.225 4.350 0.000 0.000 0.197 55 E C 1.429 178.002 176.600 -0.045 0.000 1.007 55 E CA 0.894 57.277 56.400 -0.028 0.000 0.849 55 E CB 0.148 29.833 29.700 -0.024 0.000 0.774 55 E HN 0.141 nan 8.360 nan 0.000 0.506 56 K N -0.611 119.741 120.400 -0.079 0.000 2.314 56 K HA 0.131 4.451 4.320 0.000 0.000 0.198 56 K C 1.849 178.399 176.600 -0.083 0.000 1.045 56 K CA 0.242 56.474 56.287 -0.091 0.000 0.988 56 K CB 0.427 32.846 32.500 -0.135 0.000 0.783 56 K HN 0.079 nan 8.250 nan 0.000 0.484 57 L N -0.667 120.509 121.223 -0.077 0.000 2.556 57 L HA 0.213 4.553 4.340 0.000 0.000 0.226 57 L C 0.791 177.656 176.870 -0.008 0.000 1.089 57 L CA 0.080 54.892 54.840 -0.046 0.000 0.864 57 L CB 0.472 42.506 42.059 -0.042 0.000 1.067 57 L HN 0.287 nan 8.230 nan 0.000 0.477 58 G N 1.982 110.779 108.800 -0.004 0.000 2.272 58 G HA2 -0.291 3.669 3.960 0.000 0.000 0.280 58 G HA3 -0.291 3.669 3.960 0.000 0.000 0.280 58 G C 0.100 175.016 174.900 0.026 0.000 1.067 58 G CA 0.690 45.796 45.100 0.009 0.000 0.902 58 G HN 0.511 nan 8.290 nan 0.000 0.500 59 R N -1.059 119.468 120.500 0.045 0.000 2.709 59 R HA 0.402 4.742 4.340 0.000 0.000 0.270 59 R C -1.703 174.656 176.300 0.098 0.000 1.038 59 R CA -0.603 55.536 56.100 0.065 0.000 0.872 59 R CB 0.353 30.692 30.300 0.065 0.000 1.259 59 R HN -0.012 nan 8.270 nan 0.000 0.473 60 D N 1.328 121.783 120.400 0.091 0.000 2.458 60 D HA 0.123 4.763 4.640 0.000 0.000 0.243 60 D C -1.233 175.179 176.300 0.187 0.000 1.146 60 D CA 0.995 55.063 54.000 0.114 0.000 0.877 60 D CB 0.404 41.241 40.800 0.063 0.000 1.176 60 D HN 0.351 nan 8.370 nan 0.000 0.461 61 W N 2.413 123.713 121.300 -0.001 0.000 2.683 61 W HA 0.281 4.941 4.660 0.000 0.000 0.329 61 W C -1.154 175.367 176.519 0.004 0.000 1.037 61 W CA -0.954 56.390 57.345 -0.002 0.000 1.232 61 W CB 1.248 30.703 29.460 -0.007 0.000 1.390 61 W HN 0.284 nan 8.180 nan 0.000 0.465 62 D N 3.496 123.530 120.400 -0.610 0.000 2.193 62 D HA 0.255 4.895 4.640 0.000 0.000 0.249 62 D C 0.833 176.430 176.300 -1.172 0.000 1.034 62 D CA -0.410 53.223 54.000 -0.611 0.000 0.902 62 D CB 2.157 42.745 40.800 -0.353 0.000 1.182 62 D HN 0.204 nan 8.370 nan 0.000 0.436 63 V N 2.977 122.492 119.914 -0.666 0.000 2.231 63 V HA -0.316 3.804 4.120 0.000 0.000 0.248 63 V C 2.261 178.119 176.094 -0.393 0.000 1.054 63 V CA 1.938 63.956 62.300 -0.470 0.000 1.015 63 V CB -1.191 30.618 31.823 -0.024 0.000 0.638 63 V HN 0.697 nan 8.190 nan 0.000 0.444 64 Q N -0.403 119.248 119.800 -0.248 0.000 2.389 64 Q HA -0.275 4.065 4.340 0.000 0.000 0.213 64 Q C 2.251 178.137 176.000 -0.190 0.000 0.989 64 Q CA 1.667 57.378 55.803 -0.153 0.000 0.891 64 Q CB -0.245 28.426 28.738 -0.112 0.000 0.923 64 Q HN 0.727 nan 8.270 nan 0.000 0.455 65 E N 0.194 120.189 120.200 -0.341 0.000 2.371 65 E HA -0.097 4.253 4.350 0.000 0.000 0.194 65 E C 1.778 178.318 176.600 -0.099 0.000 1.012 65 E CA 0.044 56.285 56.400 -0.263 0.000 0.860 65 E CB 0.066 29.518 29.700 -0.413 0.000 0.811 65 E HN 0.398 nan 8.360 nan 0.000 0.502 66 M N 1.144 120.700 119.600 -0.073 0.000 2.159 66 M HA -0.181 4.299 4.480 0.000 0.000 0.263 66 M C 2.146 178.478 176.300 0.054 0.000 1.063 66 M CA 1.231 56.618 55.300 0.146 0.000 1.110 66 M CB -0.305 32.387 32.600 0.152 0.000 1.374 66 M HN 0.201 nan 8.290 nan 0.000 0.411 67 L N 0.196 121.400 121.223 -0.031 0.000 2.089 67 L HA -0.186 4.154 4.340 0.000 0.000 0.213 67 L C 2.420 179.302 176.870 0.019 0.000 1.079 67 L CA 2.061 56.887 54.840 -0.023 0.000 0.758 67 L CB -1.732 40.311 42.059 -0.027 0.000 0.891 67 L HN 0.444 nan 8.230 nan 0.000 0.433 68 I N 0.089 120.673 120.570 0.024 0.000 2.236 68 I HA -0.330 3.840 4.170 0.000 0.000 0.249 68 I C 1.908 178.063 176.117 0.063 0.000 1.102 68 I CA 2.045 63.366 61.300 0.035 0.000 1.365 68 I CB -0.254 37.764 38.000 0.031 0.000 1.051 68 I HN 0.447 nan 8.210 nan 0.000 0.420 69 N N 0.204 118.965 118.700 0.100 0.000 2.407 69 N HA 0.099 4.839 4.740 0.000 0.000 0.182 69 N C 0.857 176.500 175.510 0.220 0.000 1.079 69 N CA 0.711 53.852 53.050 0.152 0.000 0.882 69 N CB 0.034 38.616 38.487 0.158 0.000 1.106 69 N HN 0.340 nan 8.380 nan 0.000 0.461 73 I N -0.479 120.134 120.570 0.071 0.000 3.244 73 I HA 0.751 4.921 4.170 0.000 0.000 0.314 73 I C -1.770 173.952 176.117 -0.659 0.000 1.342 73 I CA -0.577 60.631 61.300 -0.154 0.000 0.925 73 I CB 2.124 40.080 38.000 -0.073 0.000 1.321 73 I HN 1.422 nan 8.210 nan 0.000 0.500 74 A N 1.985 124.351 122.820 -0.756 0.000 2.532 74 A HA 0.770 5.090 4.320 0.000 0.000 0.296 74 A C -0.485 176.710 177.584 -0.649 0.000 1.058 74 A CA 0.264 51.775 52.037 -0.876 0.000 0.729 74 A CB 1.194 19.123 19.000 -1.786 0.000 1.285 74 A HN 1.857 nan 8.150 nan 0.000 0.396 75 G N 1.394 109.753 108.800 -0.735 0.000 2.566 75 G HA2 -0.069 3.891 3.960 0.000 0.000 0.599 75 G HA3 -0.069 3.891 3.960 0.000 0.000 0.599 75 G C -0.796 173.581 174.900 -0.872 0.000 1.292 75 G CA -0.531 43.661 45.100 -1.514 0.000 0.922 75 G HN 1.056 nan 8.290 nan 0.000 0.514 76 N N -0.290 117.912 118.700 -0.829 0.000 2.458 76 N HA 0.335 5.075 4.740 0.000 0.000 0.270 76 N C 0.102 175.419 175.510 -0.321 0.000 1.102 76 N CA -0.239 52.569 53.050 -0.403 0.000 0.967 76 N CB 1.965 40.299 38.487 -0.256 0.000 1.078 76 N HN 0.424 nan 8.380 nan 0.000 0.471 77 V N 2.395 122.154 119.914 -0.258 0.000 2.488 77 V HA 0.033 4.153 4.120 0.000 0.000 0.277 77 V C 0.150 176.062 176.094 -0.302 0.000 1.046 77 V CA 0.050 62.163 62.300 -0.312 0.000 0.986 77 V CB 1.065 32.723 31.823 -0.274 0.000 0.989 77 V HN 0.596 nan 8.190 nan 0.000 0.475 78 D N 4.559 124.742 120.400 -0.361 0.000 2.421 78 D HA 0.277 4.917 4.640 0.000 0.000 0.254 78 D C -0.466 175.692 176.300 -0.238 0.000 1.238 78 D CA -0.321 53.553 54.000 -0.210 0.000 0.919 78 D CB 1.163 41.925 40.800 -0.064 0.000 1.152 78 D HN 0.645 nan 8.370 nan 0.000 0.552 79 E N 2.183 122.186 120.200 -0.329 0.000 2.195 79 E HA 0.615 4.965 4.350 0.000 0.000 0.271 79 E C -0.907 175.470 176.600 -0.371 0.000 0.923 79 E CA -0.446 55.753 56.400 -0.335 0.000 0.790 79 E CB 1.390 30.922 29.700 -0.281 0.000 1.155 79 E HN 0.570 nan 8.360 nan 0.000 0.402 84 F N 1.298 121.415 119.950 0.278 0.000 2.612 84 F HA 0.618 5.145 4.527 0.000 0.000 0.332 84 F C -0.932 174.962 175.800 0.155 0.000 1.167 84 F CA -0.230 57.888 58.000 0.196 0.000 0.970 84 F CB 1.201 40.296 39.000 0.159 0.000 1.234 84 F HN 0.802 nan 8.300 nan 0.000 0.453 85 I N 5.774 126.362 120.570 0.029 0.000 2.533 85 I HA 0.697 4.867 4.170 0.000 0.000 0.290 85 I C -1.687 174.370 176.117 -0.101 0.000 1.056 85 I CA -0.995 60.316 61.300 0.018 0.000 1.057 85 I CB 1.772 39.727 38.000 -0.075 0.000 1.240 85 I HN 0.626 nan 8.210 nan 0.000 0.423 86 L N 4.492 125.687 121.223 -0.046 0.000 2.275 86 L HA 0.804 5.144 4.340 0.000 0.000 0.288 86 L C 0.540 177.255 176.870 -0.260 0.000 1.046 86 L CA -0.276 54.458 54.840 -0.178 0.000 0.805 86 L CB 1.430 43.406 42.059 -0.139 0.000 1.193 86 L HN 0.990 nan 8.230 nan 0.000 0.426 87 E N 2.907 122.862 120.200 -0.409 0.000 2.343 87 E HA 0.462 4.812 4.350 0.000 0.000 0.278 87 E C -1.955 174.377 176.600 -0.446 0.000 0.910 87 E CA -0.688 55.515 56.400 -0.329 0.000 0.757 87 E CB 1.225 30.823 29.700 -0.171 0.000 1.218 87 E HN 0.567 nan 8.360 nan 0.000 0.435 88 W N 0.000 121.282 121.300 -0.029 0.000 2.388 88 W HA 0.000 4.660 4.660 0.000 0.000 0.303 88 W CA 0.000 57.329 57.345 -0.026 0.000 1.226 88 W CB 0.000 29.448 29.460 -0.021 0.000 1.126 88 W HN 0.000 nan 8.180 nan 0.000 0.535