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 3h1i_1_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.601 176.600 0.001 0.000 0.000 9 E CA 0.000 56.401 56.400 0.001 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N 0.502 120.703 120.200 0.002 0.000 2.777 10 E HA 0.558 4.908 4.350 0.000 0.000 0.375 10 E C -0.921 175.680 176.600 0.002 0.000 1.093 10 E CA -0.524 55.877 56.400 0.002 0.000 0.755 10 E CB 0.968 30.669 29.700 0.002 0.000 1.595 10 E HN 0.393 nan 8.360 nan 0.000 0.380 11 E N 0.976 121.178 120.200 0.003 0.000 2.446 11 E HA 0.487 4.837 4.350 0.000 0.000 0.276 11 E C -1.431 175.172 176.600 0.004 0.000 0.969 11 E CA -0.955 55.447 56.400 0.003 0.000 0.800 11 E CB 2.176 31.878 29.700 0.003 0.000 1.341 11 E HN 0.349 nan 8.360 nan 0.000 0.460 12 E N 1.457 121.660 120.200 0.005 0.000 2.274 12 E HA 0.290 4.640 4.350 0.000 0.000 0.269 12 E C -1.420 175.185 176.600 0.008 0.000 0.891 12 E CA -0.829 55.575 56.400 0.007 0.000 0.784 12 E CB 1.225 30.930 29.700 0.008 0.000 1.225 12 E HN 0.370 nan 8.360 nan 0.000 0.412 13 L N 4.806 126.034 121.223 0.008 0.000 2.477 13 L HA 0.199 4.539 4.340 0.000 0.000 0.272 13 L C -1.174 175.703 176.870 0.012 0.000 1.157 13 L CA 0.454 55.300 54.840 0.009 0.000 0.889 13 L CB 0.867 42.931 42.059 0.008 0.000 1.158 13 L HN 0.363 nan 8.230 nan 0.000 0.473 14 V N 3.842 123.765 119.914 0.014 0.000 2.638 14 V HA 0.300 4.420 4.120 0.000 0.000 0.306 14 V C -0.620 175.487 176.094 0.022 0.000 1.052 14 V CA -1.014 61.297 62.300 0.019 0.000 0.885 14 V CB 1.839 33.674 31.823 0.019 0.000 0.999 14 V HN 0.613 nan 8.190 nan 0.000 0.424 15 D N 7.052 127.467 120.400 0.026 0.000 2.374 15 D HA 0.237 4.877 4.640 0.000 0.000 0.240 15 D C -0.942 175.381 176.300 0.039 0.000 1.229 15 D CA -2.049 51.970 54.000 0.031 0.000 0.895 15 D CB 1.773 42.593 40.800 0.032 0.000 1.046 15 D HN 0.273 nan 8.370 nan 0.000 0.498 16 P HA -0.254 nan 4.420 nan 0.000 0.219 16 P C 1.645 178.982 177.300 0.062 0.000 1.149 16 P CA 0.578 63.709 63.100 0.051 0.000 0.835 16 P CB 0.420 32.151 31.700 0.053 0.000 0.778 17 L N 0.944 122.204 121.223 0.060 0.000 1.955 17 L HA -0.159 4.181 4.340 0.000 0.000 0.213 17 L C 2.593 179.499 176.870 0.060 0.000 1.072 17 L CA 3.326 58.204 54.840 0.062 0.000 0.755 17 L CB -1.911 40.181 42.059 0.056 0.000 0.888 17 L HN 0.059 nan 8.230 nan 0.000 0.432 18 T N -4.438 110.149 114.554 0.055 0.000 2.737 18 T HA -0.228 4.122 4.350 0.000 0.000 0.269 18 T C 1.809 176.547 174.700 0.064 0.000 1.040 18 T CA 1.974 64.108 62.100 0.057 0.000 1.142 18 T CB -1.329 67.568 68.868 0.048 0.000 0.861 18 T HN 0.430 nan 8.240 nan 0.000 0.456 19 T N 2.010 116.602 114.554 0.063 0.000 2.674 19 T HA 0.124 4.474 4.350 0.000 0.000 0.265 19 T C 1.874 176.635 174.700 0.102 0.000 1.039 19 T CA 1.357 63.498 62.100 0.069 0.000 1.150 19 T CB -0.435 68.466 68.868 0.054 0.000 0.864 19 T HN 0.450 nan 8.240 nan 0.000 0.427 20 I N 0.413 121.047 120.570 0.107 0.000 2.830 20 I HA -0.033 4.137 4.170 0.000 0.000 0.263 20 I C 2.540 178.722 176.117 0.108 0.000 1.230 20 I CA 0.847 62.233 61.300 0.143 0.000 1.480 20 I CB -0.284 37.792 38.000 0.126 0.000 1.095 20 I HN 0.107 nan 8.210 nan 0.000 0.455 21 R N 0.612 121.163 120.500 0.085 0.000 2.153 21 R HA -0.055 4.285 4.340 0.000 0.000 0.218 21 R C 1.907 178.263 176.300 0.093 0.000 1.072 21 R CA 0.726 56.869 56.100 0.071 0.000 0.990 21 R CB -0.002 30.341 30.300 0.071 0.000 0.889 21 R HN 0.454 nan 8.270 nan 0.000 0.452 22 E N -0.108 120.156 120.200 0.106 0.000 2.001 22 E HA -0.229 4.121 4.350 0.000 0.000 0.193 22 E C 1.822 178.502 176.600 0.132 0.000 0.994 22 E CA 1.325 57.792 56.400 0.111 0.000 0.815 22 E CB -0.255 29.506 29.700 0.101 0.000 0.770 22 E HN 0.308 nan 8.360 nan 0.000 0.453 23 H N 0.365 119.462 119.070 0.045 0.000 2.437 23 H HA -0.173 4.383 4.556 0.000 0.000 0.296 23 H C 1.823 177.176 175.328 0.041 0.000 1.121 23 H CA 1.705 57.776 56.048 0.039 0.000 1.255 23 H CB -0.489 29.294 29.762 0.034 0.000 1.366 23 H HN 0.163 nan 8.280 nan 0.000 0.512 24 c N 0.207 118.735 118.600 -0.119 0.000 2.485 24 c HA 0.031 4.601 4.570 0.000 0.000 0.278 24 c C 2.507 176.572 174.090 -0.042 0.000 1.356 24 c CA 0.674 56.898 56.329 -0.176 0.000 1.747 24 c CB -0.498 41.954 42.510 -0.096 0.000 2.001 24 c HN 0.675 nan 8.230 nan 0.000 0.501 25 E N 0.167 120.398 120.200 0.052 0.000 2.265 25 E HA -0.209 4.141 4.350 0.000 0.000 0.196 25 E C 1.489 178.141 176.600 0.086 0.000 0.996 25 E CA 0.767 57.249 56.400 0.136 0.000 0.832 25 E CB -0.060 29.742 29.700 0.172 0.000 0.756 25 E HN 0.492 nan 8.360 nan 0.000 0.491 26 Q N 0.268 120.095 119.800 0.045 0.000 2.228 26 Q HA 0.086 4.426 4.340 0.000 0.000 0.211 26 Q C -0.776 175.230 176.000 0.010 0.000 0.890 26 Q CA 0.268 56.096 55.803 0.040 0.000 0.953 26 Q CB 0.680 29.459 28.738 0.069 0.000 1.053 26 Q HN -0.063 nan 8.270 nan 0.000 0.471 27 T N -0.091 114.455 114.554 -0.014 0.000 2.867 27 T HA 0.080 4.430 4.350 0.000 0.000 0.282 27 T C 0.915 175.609 174.700 -0.010 0.000 1.000 27 T CA -0.532 61.545 62.100 -0.039 0.000 1.042 27 T CB 1.575 70.391 68.868 -0.087 0.000 0.973 27 T HN 0.209 nan 8.240 nan 0.000 0.465 28 E N 3.050 123.240 120.200 -0.018 0.000 2.094 28 E HA -0.264 4.086 4.350 0.000 0.000 0.232 28 E C 1.775 178.374 176.600 -0.000 0.000 1.055 28 E CA 2.116 58.510 56.400 -0.010 0.000 0.923 28 E CB -0.124 29.563 29.700 -0.022 0.000 0.815 28 E HN 0.623 nan 8.360 nan 0.000 0.502 29 K N -0.623 119.768 120.400 -0.014 0.000 2.127 29 K HA -0.222 4.098 4.320 0.000 0.000 0.208 29 K C 2.464 179.094 176.600 0.049 0.000 1.047 29 K CA 1.554 57.840 56.287 -0.002 0.000 0.927 29 K CB -0.509 31.969 32.500 -0.037 0.000 0.716 29 K HN 0.310 nan 8.250 nan 0.000 0.450 30 C N 0.212 119.553 119.300 0.068 0.000 2.442 30 C HA -0.102 4.358 4.460 0.000 0.000 0.279 30 C C 2.742 177.829 174.990 0.161 0.000 1.237 30 C CA 0.488 59.615 59.018 0.183 0.000 1.722 30 C CB -0.734 27.112 27.740 0.177 0.000 2.056 30 C HN 0.265 nan 8.230 nan 0.000 0.469 31 V N 1.447 121.410 119.914 0.082 0.000 2.231 31 V HA -0.239 3.881 4.120 0.000 0.000 0.248 31 V C 2.430 178.540 176.094 0.028 0.000 1.054 31 V CA 1.830 64.154 62.300 0.041 0.000 1.015 31 V CB -0.690 31.146 31.823 0.023 0.000 0.638 31 V HN 0.466 nan 8.190 nan 0.000 0.444 32 K N 0.018 120.435 120.400 0.028 0.000 2.442 32 K HA -0.011 4.309 4.320 0.000 0.000 0.198 32 K C 1.834 178.451 176.600 0.028 0.000 1.044 32 K CA 1.288 57.586 56.287 0.018 0.000 0.948 32 K CB -0.475 32.031 32.500 0.011 0.000 0.762 32 K HN 0.579 nan 8.250 nan 0.000 0.472 33 A N 0.543 123.400 122.820 0.062 0.000 1.938 33 A HA -0.009 4.311 4.320 0.000 0.000 0.207 33 A C 2.114 179.716 177.584 0.030 0.000 1.292 33 A CA 0.517 52.610 52.037 0.092 0.000 0.700 33 A CB -0.278 18.845 19.000 0.205 0.000 0.947 33 A HN 0.149 nan 8.150 nan 0.000 0.476 34 R N 1.112 121.604 120.500 -0.013 0.000 2.133 34 R HA -0.207 4.133 4.340 0.000 0.000 0.247 34 R C 1.818 178.030 176.300 -0.147 0.000 1.151 34 R CA 2.443 58.397 56.100 -0.243 0.000 0.971 34 R CB -0.682 29.483 30.300 -0.224 0.000 0.866 34 R HN 0.706 nan 8.270 nan 0.000 0.447 35 E N 0.017 120.177 120.200 -0.067 0.000 2.015 35 E HA -0.195 4.155 4.350 0.000 0.000 0.191 35 E C 1.973 178.545 176.600 -0.047 0.000 0.991 35 E CA 1.114 57.484 56.400 -0.050 0.000 0.802 35 E CB -0.119 29.566 29.700 -0.025 0.000 0.759 35 E HN 0.347 nan 8.360 nan 0.000 0.447 36 R N 0.079 120.563 120.500 -0.028 0.000 2.153 36 R HA -0.218 4.122 4.340 0.000 0.000 0.252 36 R C 2.507 178.788 176.300 -0.033 0.000 1.158 36 R CA 1.425 57.514 56.100 -0.019 0.000 0.975 36 R CB -0.467 29.834 30.300 0.002 0.000 0.871 36 R HN 0.274 nan 8.270 nan 0.000 0.450 37 L N 1.310 122.500 121.223 -0.056 0.000 1.993 37 L HA -0.127 4.213 4.340 0.000 0.000 0.206 37 L C 1.975 178.801 176.870 -0.074 0.000 1.074 37 L CA 1.817 56.614 54.840 -0.072 0.000 0.746 37 L CB -0.582 41.402 42.059 -0.125 0.000 0.896 37 L HN 0.010 nan 8.230 nan 0.000 0.435 38 E N 0.315 120.461 120.200 -0.091 0.000 2.149 38 E HA -0.323 4.027 4.350 0.000 0.000 0.215 38 E C 2.256 178.825 176.600 -0.051 0.000 1.055 38 E CA 2.337 58.693 56.400 -0.073 0.000 0.870 38 E CB -1.026 28.633 29.700 -0.070 0.000 0.764 38 E HN 0.570 nan 8.360 nan 0.000 0.463 39 L N 0.177 121.373 121.223 -0.044 0.000 1.989 39 L HA -0.234 4.106 4.340 0.000 0.000 0.211 39 L C 2.998 179.849 176.870 -0.032 0.000 1.071 39 L CA 1.590 56.410 54.840 -0.033 0.000 0.749 39 L CB -0.752 41.291 42.059 -0.027 0.000 0.890 39 L HN 0.283 nan 8.230 nan 0.000 0.431 40 c N 0.327 118.906 118.600 -0.035 0.000 2.442 40 c HA -0.211 4.359 4.570 0.000 0.000 0.279 40 c C 2.522 176.590 174.090 -0.037 0.000 1.237 40 c CA 1.304 57.612 56.329 -0.035 0.000 1.722 40 c CB -0.646 41.841 42.510 -0.038 0.000 2.056 40 c HN 0.648 nan 8.230 nan 0.000 0.469 41 D N 0.196 120.570 120.400 -0.043 0.000 2.204 41 D HA -0.192 4.448 4.640 0.000 0.000 0.189 41 D C 2.189 178.470 176.300 -0.033 0.000 1.006 41 D CA 2.644 56.619 54.000 -0.041 0.000 0.855 41 D CB -0.217 40.554 40.800 -0.048 0.000 0.946 41 D HN 0.603 nan 8.370 nan 0.000 0.448 42 A N 0.626 123.427 122.820 -0.032 0.000 1.842 42 A HA -0.287 4.033 4.320 0.000 0.000 0.217 42 A C 2.155 179.727 177.584 -0.021 0.000 1.206 42 A CA 3.014 55.036 52.037 -0.025 0.000 0.630 42 A CB -1.082 17.903 19.000 -0.025 0.000 0.839 42 A HN 0.488 nan 8.150 nan 0.000 0.447 43 R N -0.498 119.990 120.500 -0.021 0.000 2.170 43 R HA -0.102 4.238 4.340 0.000 0.000 0.242 43 R C 1.421 177.710 176.300 -0.018 0.000 1.145 43 R CA 1.993 58.083 56.100 -0.018 0.000 0.984 43 R CB -0.866 29.423 30.300 -0.019 0.000 0.869 43 R HN 0.303 nan 8.270 nan 0.000 0.455 44 V N 0.345 120.246 119.914 -0.022 0.000 2.725 44 V HA -0.059 4.061 4.120 0.000 0.000 0.247 44 V C 2.157 178.242 176.094 -0.017 0.000 1.058 44 V CA 1.497 63.784 62.300 -0.023 0.000 1.080 44 V CB 0.088 31.893 31.823 -0.030 0.000 0.713 44 V HN 0.343 nan 8.190 nan 0.000 0.465 45 S N 1.333 117.023 115.700 -0.017 0.000 2.343 45 S HA -0.211 4.259 4.470 0.000 0.000 0.219 45 S C 2.295 176.892 174.600 -0.006 0.000 1.033 45 S CA 1.862 60.054 58.200 -0.012 0.000 1.014 45 S CB -0.466 62.725 63.200 -0.014 0.000 0.915 45 S HN 0.800 nan 8.310 nan 0.000 0.435 46 S N 2.654 118.350 115.700 -0.006 0.000 2.414 46 S HA -0.158 4.312 4.470 0.000 0.000 0.225 46 S C 0.831 175.434 174.600 0.004 0.000 1.041 46 S CA 0.617 58.816 58.200 -0.002 0.000 1.114 46 S CB -0.833 62.364 63.200 -0.004 0.000 1.064 46 S HN 0.380 nan 8.310 nan 0.000 0.420 47 R N 2.023 122.526 120.500 0.005 0.000 2.538 47 R HA 0.065 4.405 4.340 0.000 0.000 0.273 47 R C 1.108 177.422 176.300 0.024 0.000 0.967 47 R CA 0.602 56.712 56.100 0.015 0.000 1.101 47 R CB 0.031 30.335 30.300 0.008 0.000 0.908 47 R HN 0.754 nan 8.270 nan 0.000 0.411 48 S N 0.196 115.924 115.700 0.047 0.000 2.559 48 S HA 0.020 4.490 4.470 0.000 0.000 0.226 48 S C 0.370 175.041 174.600 0.119 0.000 1.000 48 S CA -0.293 57.941 58.200 0.057 0.000 0.948 48 S CB 0.309 63.533 63.200 0.040 0.000 0.870 48 S HN 0.783 nan 8.310 nan 0.000 0.497 49 H N 1.337 120.403 119.070 -0.007 0.000 2.779 49 H HA 0.459 5.015 4.556 0.000 0.000 0.230 49 H C -0.808 174.516 175.328 -0.007 0.000 1.365 49 H CA -0.132 55.912 56.048 -0.007 0.000 1.086 49 H CB 0.307 30.065 29.762 -0.006 0.000 2.038 49 H HN 0.233 nan 8.280 nan 0.000 0.558 50 T N -0.052 114.439 114.554 -0.104 0.000 2.812 50 T HA 0.162 4.512 4.350 0.000 0.000 0.282 50 T C 0.645 175.272 174.700 -0.122 0.000 0.990 50 T CA -0.564 61.451 62.100 -0.141 0.000 0.960 50 T CB 1.004 69.831 68.868 -0.069 0.000 0.948 50 T HN 0.320 nan 8.240 nan 0.000 0.438 51 E N 2.464 122.578 120.200 -0.142 0.000 2.526 51 E HA 0.017 4.367 4.350 0.000 0.000 0.198 51 E C 0.622 177.182 176.600 -0.066 0.000 1.091 51 E CA 0.119 56.462 56.400 -0.096 0.000 0.880 51 E CB 0.139 29.783 29.700 -0.093 0.000 0.873 51 E HN 0.740 nan 8.360 nan 0.000 0.527 52 E N 0.873 121.034 120.200 -0.064 0.000 2.425 52 E HA -0.014 4.336 4.350 0.000 0.000 0.258 52 E C -0.399 176.171 176.600 -0.050 0.000 1.151 52 E CA 0.494 56.862 56.400 -0.052 0.000 0.958 52 E CB 0.500 30.172 29.700 -0.047 0.000 0.968 52 E HN -0.097 nan 8.360 nan 0.000 0.451 53 Q N 1.359 121.127 119.800 -0.053 0.000 2.352 53 Q HA 0.290 4.630 4.340 0.000 0.000 0.270 53 Q C -1.364 174.590 176.000 -0.077 0.000 1.006 53 Q CA -0.729 55.036 55.803 -0.064 0.000 0.880 53 Q CB 1.722 30.420 28.738 -0.068 0.000 1.392 53 Q HN 0.627 nan 8.270 nan 0.000 0.401 54 c N 2.363 120.913 118.600 -0.084 0.000 2.294 54 c HA 0.124 4.694 4.570 0.000 0.000 0.348 54 c C 1.718 175.717 174.090 -0.151 0.000 1.355 54 c CA -0.133 56.141 56.329 -0.092 0.000 1.774 54 c CB -1.591 40.877 42.510 -0.069 0.000 2.259 54 c HN 0.842 nan 8.230 nan 0.000 0.570 55 T N 0.992 115.415 114.554 -0.218 0.000 2.612 55 T HA -0.211 4.139 4.350 0.000 0.000 0.259 55 T C 1.816 176.187 174.700 -0.549 0.000 1.065 55 T CA 1.712 63.543 62.100 -0.449 0.000 1.167 55 T CB -0.263 68.329 68.868 -0.461 0.000 0.863 55 T HN 0.763 nan 8.240 nan 0.000 0.407 56 E N 1.259 121.264 120.200 -0.325 0.000 2.132 56 E HA -0.362 3.988 4.350 0.000 0.000 0.218 56 E C 1.972 178.573 176.600 0.001 0.000 1.058 56 E CA 2.111 58.452 56.400 -0.097 0.000 0.882 56 E CB -0.182 29.509 29.700 -0.015 0.000 0.774 56 E HN 0.479 nan 8.360 nan 0.000 0.467 57 E N 0.471 120.658 120.200 -0.022 0.000 2.038 57 E HA -0.199 4.151 4.350 0.000 0.000 0.195 57 E C 2.005 178.673 176.600 0.112 0.000 1.000 57 E CA 1.271 57.696 56.400 0.040 0.000 0.803 57 E CB -0.503 29.197 29.700 -0.001 0.000 0.750 57 E HN 0.324 nan 8.360 nan 0.000 0.448 58 L N 0.150 121.393 121.223 0.033 0.000 2.089 58 L HA -0.202 4.138 4.340 0.000 0.000 0.213 58 L C 1.751 178.849 176.870 0.380 0.000 1.079 58 L CA 1.746 56.674 54.840 0.148 0.000 0.758 58 L CB -0.487 41.568 42.059 -0.007 0.000 0.891 58 L HN 0.038 nan 8.230 nan 0.000 0.433 59 F N 0.274 120.309 119.950 0.141 0.000 2.053 59 F HA -0.118 4.409 4.527 0.000 0.000 0.292 59 F C 2.498 178.386 175.800 0.146 0.000 1.125 59 F CA 1.165 59.240 58.000 0.125 0.000 1.193 59 F CB -1.498 37.560 39.000 0.096 0.000 0.996 59 F HN 0.155 nan 8.300 nan 0.000 0.470 60 D N 0.045 120.648 120.400 0.338 0.000 2.200 60 D HA -0.269 4.371 4.640 0.000 0.000 0.192 60 D C 2.054 178.478 176.300 0.207 0.000 1.008 60 D CA 1.543 55.656 54.000 0.187 0.000 0.872 60 D CB -0.944 39.930 40.800 0.124 0.000 0.923 60 D HN 0.239 nan 8.370 nan 0.000 0.447 61 F N 1.306 121.331 119.950 0.125 0.000 1.990 61 F HA -0.133 4.394 4.527 0.000 0.000 0.294 61 F C 2.389 178.266 175.800 0.128 0.000 1.177 61 F CA 1.027 59.086 58.000 0.098 0.000 1.167 61 F CB -0.980 38.066 39.000 0.077 0.000 0.971 61 F HN -0.144 nan 8.300 nan 0.000 0.483 62 L N 0.291 121.283 121.223 -0.385 0.000 2.058 62 L HA -0.419 3.921 4.340 0.000 0.000 0.226 62 L C 2.799 179.512 176.870 -0.261 0.000 1.089 62 L CA 2.043 56.613 54.840 -0.450 0.000 0.799 62 L CB -1.315 40.748 42.059 0.007 0.000 0.900 62 L HN 0.446 nan 8.230 nan 0.000 0.442 63 H N -0.088 118.893 119.070 -0.149 0.000 2.255 63 H HA -0.282 4.274 4.556 0.000 0.000 0.290 63 H C 2.093 177.364 175.328 -0.095 0.000 1.087 63 H CA 2.373 58.364 56.048 -0.095 0.000 1.213 63 H CB -0.096 29.646 29.762 -0.034 0.000 1.349 63 H HN 0.423 nan 8.280 nan 0.000 0.487 64 A N 1.232 124.116 122.820 0.107 0.000 1.933 64 A HA -0.147 4.173 4.320 0.000 0.000 0.218 64 A C 2.695 180.220 177.584 -0.099 0.000 1.175 64 A CA 1.510 53.553 52.037 0.010 0.000 0.628 64 A CB -0.596 18.391 19.000 -0.021 0.000 0.814 64 A HN 0.486 nan 8.150 nan 0.000 0.444 65 R N -0.013 120.298 120.500 -0.315 0.000 2.092 65 R HA -0.191 4.149 4.340 0.000 0.000 0.226 65 R C 1.729 177.931 176.300 -0.164 0.000 1.140 65 R CA 2.209 58.112 56.100 -0.328 0.000 0.910 65 R CB -0.661 29.214 30.300 -0.709 0.000 0.822 65 R HN 0.471 nan 8.270 nan 0.000 0.433 66 D N -0.396 119.893 120.400 -0.185 0.000 2.133 66 D HA -0.249 4.391 4.640 0.000 0.000 0.192 66 D C 1.939 178.209 176.300 -0.050 0.000 1.001 66 D CA 1.695 55.626 54.000 -0.115 0.000 0.844 66 D CB -0.356 40.357 40.800 -0.145 0.000 0.944 66 D HN 0.370 nan 8.370 nan 0.000 0.447 67 H N 0.586 119.580 119.070 -0.127 0.000 2.265 67 H HA -0.228 4.328 4.556 0.000 0.000 0.293 67 H C 2.338 177.645 175.328 -0.035 0.000 1.089 67 H CA 1.824 57.827 56.048 -0.075 0.000 1.244 67 H CB -0.970 28.782 29.762 -0.016 0.000 1.355 67 H HN 0.357 nan 8.280 nan 0.000 0.485 68 c N 0.468 119.205 118.600 0.228 0.000 2.393 68 c HA -0.144 4.426 4.570 0.000 0.000 0.276 68 c C 3.095 177.240 174.090 0.090 0.000 1.215 68 c CA 1.424 57.828 56.329 0.124 0.000 1.743 68 c CB -1.313 41.181 42.510 -0.028 0.000 2.044 68 c HN 0.455 nan 8.230 nan 0.000 0.464 69 V N 1.829 121.757 119.914 0.023 0.000 2.250 69 V HA -0.261 3.860 4.120 0.000 0.000 0.250 69 V C 2.908 178.989 176.094 -0.022 0.000 1.060 69 V CA 2.610 64.911 62.300 0.002 0.000 1.030 69 V CB -1.485 30.321 31.823 -0.029 0.000 0.643 69 V HN 0.755 nan 8.190 nan 0.000 0.445 70 A N -2.092 120.676 122.820 -0.086 0.000 2.209 70 A HA -0.177 4.143 4.320 0.000 0.000 0.212 70 A C 1.998 179.467 177.584 -0.192 0.000 1.158 70 A CA 0.993 52.895 52.037 -0.225 0.000 0.742 70 A CB -0.761 18.052 19.000 -0.312 0.000 0.790 70 A HN 0.686 nan 8.150 nan 0.000 0.472 71 H N -0.076 118.937 119.070 -0.094 0.000 2.533 71 H HA 0.094 4.650 4.556 0.000 0.000 0.271 71 H C 0.770 176.092 175.328 -0.010 0.000 1.000 71 H CA 1.357 57.380 56.048 -0.041 0.000 1.149 71 H CB 0.232 30.022 29.762 0.047 0.000 1.375 71 H HN 0.755 nan 8.280 nan 0.000 0.582 72 K N -1.402 119.036 120.400 0.065 0.000 2.479 72 K HA -0.053 4.267 4.320 0.000 0.000 0.175 72 K C 1.460 178.120 176.600 0.100 0.000 1.873 72 K CA -0.047 56.296 56.287 0.094 0.000 1.147 72 K CB -0.679 31.906 32.500 0.142 0.000 1.777 72 K HN -0.047 nan 8.250 nan 0.000 0.558 73 L N 1.864 123.132 121.223 0.076 0.000 2.197 73 L HA 0.028 4.368 4.340 0.000 0.000 0.215 73 L C 1.351 178.396 176.870 0.292 0.000 1.095 73 L CA 1.733 56.653 54.840 0.133 0.000 0.764 73 L CB -0.721 41.386 42.059 0.079 0.000 0.897 73 L HN 0.328 nan 8.230 nan 0.000 0.436 74 F N -1.316 118.631 119.950 -0.006 0.000 2.797 74 F HA -0.013 4.514 4.527 0.000 0.000 0.302 74 F C 1.976 177.772 175.800 -0.007 0.000 1.130 74 F CA -0.327 57.665 58.000 -0.014 0.000 1.387 74 F CB -0.058 38.923 39.000 -0.032 0.000 1.107 74 F HN 0.257 nan 8.300 nan 0.000 0.577 75 N N 0.728 119.533 118.700 0.174 0.000 2.251 75 N HA -0.073 4.667 4.740 0.000 0.000 0.181 75 N C 1.186 176.734 175.510 0.063 0.000 1.019 75 N CA 0.992 54.100 53.050 0.097 0.000 0.862 75 N CB -0.001 38.536 38.487 0.084 0.000 0.992 75 N HN 0.282 nan 8.380 nan 0.000 0.429 76 K N 0.410 120.852 120.400 0.070 0.000 2.417 76 K HA 0.231 4.551 4.320 0.000 0.000 0.196 76 K C 0.002 176.616 176.600 0.025 0.000 1.023 76 K CA 0.017 56.330 56.287 0.043 0.000 1.122 76 K CB 0.607 33.136 32.500 0.049 0.000 0.850 76 K HN 0.061 nan 8.250 nan 0.000 0.521 77 L N 1.168 122.398 121.223 0.012 0.000 2.317 77 L HA 0.318 4.658 4.340 0.000 0.000 0.281 77 L C 0.116 176.930 176.870 -0.092 0.000 1.024 77 L CA -0.631 54.180 54.840 -0.049 0.000 0.810 77 L CB 1.587 43.589 42.059 -0.095 0.000 1.240 77 L HN -0.056 nan 8.230 nan 0.000 0.427 78 K N 0.000 120.347 120.400 -0.089 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 78 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543