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 2gzj_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHSISDYTE AEFLQLVTTI CNADTSSEEE LVKLVTHFEE MTEHPSGSAL DATA SEQUENCE IYYPKEGDDD SPSGIVNTVK QWRAANGKSG FKQ 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.814 176.870 -0.093 0.000 1.165 3 L CA 0.000 54.816 54.840 -0.039 0.000 0.813 3 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 4 K N -1.947 118.513 120.400 0.101 0.000 3.054 4 K HA 0.314 4.635 4.320 0.000 0.000 0.203 4 K C 0.511 177.403 176.600 0.487 0.000 1.126 4 K CA -0.146 56.352 56.287 0.353 0.000 1.023 4 K CB 0.256 32.964 32.500 0.347 0.000 0.722 4 K HN 0.186 nan 8.250 nan 0.000 0.441 5 H N 0.578 119.806 119.070 0.264 0.000 2.497 5 H HA 0.243 4.799 4.556 0.000 0.000 0.282 5 H C -0.274 175.170 175.328 0.194 0.000 1.003 5 H CA 0.828 57.003 56.048 0.213 0.000 1.307 5 H CB 0.723 30.558 29.762 0.122 0.000 1.437 5 H HN 0.199 nan 8.280 nan 0.000 0.544 6 S N -1.058 114.801 115.700 0.265 0.000 2.596 6 S HA 0.202 4.672 4.470 0.000 0.000 0.270 6 S C 0.759 175.464 174.600 0.176 0.000 1.155 6 S CA -0.606 57.676 58.200 0.137 0.000 0.827 6 S CB 1.334 64.615 63.200 0.134 0.000 1.130 6 S HN 0.079 nan 8.310 nan 0.000 0.467 7 I N 2.258 122.821 120.570 -0.011 0.000 2.185 7 I HA -0.214 3.957 4.170 0.000 0.000 0.246 7 I C 2.582 178.750 176.117 0.084 0.000 1.088 7 I CA 2.221 63.460 61.300 -0.100 0.000 1.347 7 I CB -1.147 36.624 38.000 -0.382 0.000 1.041 7 I HN 0.854 nan 8.210 nan 0.000 0.415 8 S N -0.248 115.484 115.700 0.053 0.000 2.469 8 S HA -0.150 4.320 4.470 0.000 0.000 0.238 8 S C 1.323 176.016 174.600 0.155 0.000 0.998 8 S CA 1.003 59.253 58.200 0.084 0.000 0.957 8 S CB -0.338 62.886 63.200 0.040 0.000 0.764 8 S HN 0.410 nan 8.310 nan 0.000 0.514 9 D N -0.115 120.414 120.400 0.215 0.000 2.347 9 D HA 0.129 4.769 4.640 0.000 0.000 0.213 9 D C -0.586 175.798 176.300 0.140 0.000 0.985 9 D CA 0.497 54.597 54.000 0.167 0.000 0.879 9 D CB -0.006 40.891 40.800 0.161 0.000 0.919 9 D HN 0.465 nan 8.370 nan 0.000 0.526 10 Y N 0.917 121.326 120.300 0.181 0.000 2.330 10 Y HA 0.182 4.732 4.550 -0.000 0.000 0.336 10 Y C 1.128 177.152 175.900 0.206 0.000 1.036 10 Y CA -1.050 57.180 58.100 0.217 0.000 1.125 10 Y CB 1.098 39.753 38.460 0.325 0.000 1.194 10 Y HN -0.257 nan 8.280 nan 0.000 0.469 11 T N -1.547 113.141 114.554 0.222 0.000 2.802 11 T HA 0.042 4.392 4.350 0.000 0.000 0.305 11 T C 1.206 175.863 174.700 -0.072 0.000 1.053 11 T CA -0.364 61.802 62.100 0.110 0.000 1.058 11 T CB 0.946 69.844 68.868 0.050 0.000 0.988 11 T HN 0.865 nan 8.240 nan 0.000 0.539 12 E N 0.836 120.821 120.200 -0.358 0.000 2.085 12 E HA -0.177 4.174 4.350 0.000 0.000 0.194 12 E C 2.337 178.765 176.600 -0.286 0.000 0.994 12 E CA 1.203 57.133 56.400 -0.783 0.000 0.801 12 E CB -0.627 28.716 29.700 -0.595 0.000 0.743 12 E HN 0.821 nan 8.360 nan 0.000 0.453 13 A N 0.954 123.704 122.820 -0.117 0.000 1.908 13 A HA -0.250 4.070 4.320 0.000 0.000 0.218 13 A C 1.939 179.539 177.584 0.027 0.000 1.181 13 A CA 1.825 53.842 52.037 -0.034 0.000 0.627 13 A CB -0.557 18.434 19.000 -0.014 0.000 0.818 13 A HN 0.355 nan 8.150 nan 0.000 0.445 14 E N -1.641 118.613 120.200 0.090 0.000 2.110 14 E HA -0.150 4.200 4.350 0.000 0.000 0.193 14 E C 1.725 178.533 176.600 0.347 0.000 0.988 14 E CA 1.193 57.714 56.400 0.202 0.000 0.804 14 E CB -0.236 29.591 29.700 0.211 0.000 0.745 14 E HN 0.675 nan 8.360 nan 0.000 0.458 15 F N 1.080 121.126 119.950 0.160 0.000 2.146 15 F HA -0.143 4.384 4.527 0.000 0.000 0.298 15 F C 2.030 177.841 175.800 0.019 0.000 1.096 15 F CA 0.770 58.803 58.000 0.055 0.000 1.275 15 F CB -0.177 38.788 39.000 -0.059 0.000 1.008 15 F HN 0.003 nan 8.300 nan 0.000 0.480 16 L N 0.720 121.931 121.223 -0.020 0.000 2.042 16 L HA -0.254 4.086 4.340 0.000 0.000 0.210 16 L C 2.267 179.083 176.870 -0.091 0.000 1.076 16 L CA 1.903 56.694 54.840 -0.081 0.000 0.749 16 L CB -1.028 41.009 42.059 -0.038 0.000 0.893 16 L HN 0.267 nan 8.230 nan 0.000 0.432 17 Q N -1.026 118.756 119.800 -0.029 0.000 2.061 17 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 17 Q C 2.219 178.196 176.000 -0.039 0.000 0.984 17 Q CA 1.998 57.792 55.803 -0.014 0.000 0.846 17 Q CB -0.526 28.233 28.738 0.035 0.000 0.902 17 Q HN 0.525 nan 8.270 nan 0.000 0.421 18 L N 0.142 121.337 121.223 -0.046 0.000 2.017 18 L HA -0.149 4.192 4.340 0.000 0.000 0.208 18 L C 2.091 178.851 176.870 -0.183 0.000 1.073 18 L CA 1.517 56.316 54.840 -0.068 0.000 0.745 18 L CB -0.450 41.575 42.059 -0.057 0.000 0.894 18 L HN 0.003 nan 8.230 nan 0.000 0.432 19 V N -0.696 119.023 119.914 -0.326 0.000 2.427 19 V HA -0.256 3.864 4.120 0.000 0.000 0.248 19 V C 2.461 178.416 176.094 -0.233 0.000 1.051 19 V CA 2.077 64.174 62.300 -0.338 0.000 1.048 19 V CB -1.032 30.575 31.823 -0.360 0.000 0.666 19 V HN 0.554 nan 8.190 nan 0.000 0.456 20 T N -0.467 113.989 114.554 -0.163 0.000 2.746 20 T HA -0.191 4.159 4.350 0.000 0.000 0.267 20 T C 1.994 176.634 174.700 -0.099 0.000 1.039 20 T CA 2.078 64.108 62.100 -0.117 0.000 1.142 20 T CB -0.372 68.448 68.868 -0.079 0.000 0.866 20 T HN 0.523 nan 8.240 nan 0.000 0.444 21 T N 2.442 116.947 114.554 -0.081 0.000 2.720 21 T HA -0.054 4.296 4.350 0.000 0.000 0.268 21 T C 1.908 176.569 174.700 -0.066 0.000 1.037 21 T CA 0.746 62.813 62.100 -0.055 0.000 1.144 21 T CB -0.274 68.578 68.868 -0.026 0.000 0.864 21 T HN 0.163 nan 8.240 nan 0.000 0.444 22 I N 1.185 121.692 120.570 -0.106 0.000 2.142 22 I HA -0.143 4.027 4.170 0.000 0.000 0.240 22 I C 2.759 178.796 176.117 -0.134 0.000 1.078 22 I CA 0.922 62.148 61.300 -0.123 0.000 1.343 22 I CB -1.479 36.382 38.000 -0.232 0.000 1.046 22 I HN 0.332 nan 8.210 nan 0.000 0.405 23 C N 1.171 120.354 119.300 -0.196 0.000 2.411 23 C HA -0.131 4.329 4.460 0.000 0.000 0.279 23 C C 2.193 177.119 174.990 -0.107 0.000 1.288 23 C CA 0.698 59.597 59.018 -0.197 0.000 1.764 23 C CB -1.339 26.275 27.740 -0.209 0.000 1.974 23 C HN 0.534 nan 8.230 nan 0.000 0.498 24 N N 0.498 119.151 118.700 -0.079 0.000 2.398 24 N HA 0.173 4.913 4.740 0.000 0.000 0.188 24 N C 0.997 176.491 175.510 -0.028 0.000 1.122 24 N CA 0.892 53.913 53.050 -0.049 0.000 0.866 24 N CB -0.165 38.295 38.487 -0.045 0.000 0.970 24 N HN 0.451 nan 8.380 nan 0.000 0.462 25 A N 1.183 123.992 122.820 -0.019 0.000 2.704 25 A HA -0.225 4.095 4.320 0.000 0.000 0.299 25 A C 0.186 177.766 177.584 -0.007 0.000 1.507 25 A CA 0.823 52.860 52.037 -0.001 0.000 0.776 25 A CB -2.049 16.956 19.000 0.009 0.000 1.027 25 A HN 0.285 nan 8.150 nan 0.000 0.475 26 D N 0.966 121.358 120.400 -0.013 0.000 2.713 26 D HA 0.418 5.059 4.640 0.000 0.000 0.229 26 D C 0.724 177.021 176.300 -0.004 0.000 1.136 26 D CA 1.112 55.105 54.000 -0.011 0.000 1.010 26 D CB -0.359 40.432 40.800 -0.016 0.000 1.084 26 D HN 0.796 nan 8.370 nan 0.000 0.495 27 T N -2.898 111.655 114.554 -0.002 0.000 2.887 27 T HA 0.395 4.745 4.350 0.000 0.000 0.292 27 T C 0.853 175.553 174.700 0.000 0.000 1.087 27 T CA -0.724 61.377 62.100 0.002 0.000 1.009 27 T CB 1.493 70.364 68.868 0.006 0.000 1.203 27 T HN -0.173 nan 8.240 nan 0.000 0.518 28 S N 0.607 116.308 115.700 0.001 0.000 2.548 28 S HA 0.374 4.844 4.470 0.000 0.000 0.215 28 S C 0.563 175.163 174.600 -0.000 0.000 0.976 28 S CA 0.109 58.309 58.200 0.000 0.000 0.908 28 S CB -0.289 62.912 63.200 0.001 0.000 0.781 28 S HN 1.103 nan 8.310 nan 0.000 0.519 29 S N -0.517 115.184 115.700 0.001 0.000 2.567 29 S HA 0.398 4.869 4.470 0.000 0.000 0.270 29 S C 0.148 174.748 174.600 -0.000 0.000 1.152 29 S CA -0.788 57.412 58.200 -0.000 0.000 0.835 29 S CB 1.354 64.555 63.200 0.001 0.000 1.115 29 S HN 0.090 nan 8.310 nan 0.000 0.459 30 E N 0.912 121.110 120.200 -0.004 0.000 2.085 30 E HA -0.258 4.092 4.350 0.000 0.000 0.194 30 E C 1.640 178.240 176.600 -0.001 0.000 0.994 30 E CA 1.747 58.143 56.400 -0.007 0.000 0.801 30 E CB -0.225 29.467 29.700 -0.013 0.000 0.743 30 E HN 0.799 nan 8.360 nan 0.000 0.453 31 E N 0.439 120.640 120.200 0.002 0.000 2.070 31 E HA -0.280 4.070 4.350 0.000 0.000 0.197 31 E C 1.920 178.528 176.600 0.013 0.000 1.004 31 E CA 1.727 58.131 56.400 0.007 0.000 0.805 31 E CB -0.033 29.671 29.700 0.007 0.000 0.744 31 E HN 0.353 nan 8.360 nan 0.000 0.451 32 E N -0.017 120.190 120.200 0.012 0.000 2.085 32 E HA -0.210 4.140 4.350 0.000 0.000 0.194 32 E C 2.163 178.778 176.600 0.024 0.000 0.994 32 E CA 1.045 57.455 56.400 0.016 0.000 0.801 32 E CB -0.112 29.595 29.700 0.012 0.000 0.743 32 E HN 0.246 nan 8.360 nan 0.000 0.453 33 L N 0.524 121.759 121.223 0.021 0.000 2.027 33 L HA -0.139 4.201 4.340 0.000 0.000 0.206 33 L C 2.222 179.117 176.870 0.042 0.000 1.074 33 L CA 1.293 56.150 54.840 0.029 0.000 0.745 33 L CB -0.343 41.729 42.059 0.021 0.000 0.898 33 L HN -0.066 nan 8.230 nan 0.000 0.433 34 V N 0.171 120.103 119.914 0.029 0.000 2.332 34 V HA -0.359 3.761 4.120 0.000 0.000 0.248 34 V C 2.659 178.790 176.094 0.062 0.000 1.055 34 V CA 2.217 64.539 62.300 0.037 0.000 1.038 34 V CB -0.863 30.971 31.823 0.018 0.000 0.651 34 V HN 0.552 nan 8.190 nan 0.000 0.450 35 K N -0.082 120.352 120.400 0.056 0.000 2.063 35 K HA -0.180 4.141 4.320 0.000 0.000 0.208 35 K C 2.138 178.807 176.600 0.114 0.000 1.048 35 K CA 1.661 57.991 56.287 0.071 0.000 0.928 35 K CB -0.213 32.313 32.500 0.044 0.000 0.713 35 K HN 0.418 nan 8.250 nan 0.000 0.442 36 L N 0.493 121.779 121.223 0.105 0.000 2.056 36 L HA -0.168 4.172 4.340 0.000 0.000 0.207 36 L C 2.430 179.415 176.870 0.190 0.000 1.078 36 L CA 0.816 55.746 54.840 0.150 0.000 0.749 36 L CB -0.400 41.715 42.059 0.094 0.000 0.901 36 L HN 0.042 nan 8.230 nan 0.000 0.433 37 V N -0.486 119.511 119.914 0.138 0.000 2.343 37 V HA -0.282 3.838 4.120 0.000 0.000 0.247 37 V C 2.577 178.804 176.094 0.221 0.000 1.051 37 V CA 2.337 64.729 62.300 0.154 0.000 1.036 37 V CB -0.762 31.146 31.823 0.142 0.000 0.654 37 V HN 0.477 nan 8.190 nan 0.000 0.451 38 T N -1.254 113.405 114.554 0.176 0.000 2.684 38 T HA -0.264 4.086 4.350 0.000 0.000 0.267 38 T C 1.838 176.655 174.700 0.195 0.000 1.036 38 T CA 1.886 64.083 62.100 0.162 0.000 1.148 38 T CB -0.469 68.472 68.868 0.121 0.000 0.863 38 T HN 0.644 nan 8.240 nan 0.000 0.436 39 H N -0.182 118.962 119.070 0.123 0.000 2.319 39 H HA -0.147 4.409 4.556 0.000 0.000 0.299 39 H C 2.265 177.684 175.328 0.152 0.000 1.092 39 H CA 1.898 58.018 56.048 0.120 0.000 1.302 39 H CB -0.388 29.451 29.762 0.129 0.000 1.373 39 H HN 0.409 nan 8.280 nan 0.000 0.497 40 F N 1.934 121.863 119.950 -0.035 0.000 2.091 40 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 40 F C 2.416 178.196 175.800 -0.034 0.000 1.103 40 F CA 2.106 60.074 58.000 -0.054 0.000 1.228 40 F CB -0.272 38.715 39.000 -0.021 0.000 0.984 40 F HN 0.240 nan 8.300 nan 0.000 0.477 41 E N -0.060 120.231 120.200 0.151 0.000 2.077 41 E HA -0.240 4.110 4.350 0.000 0.000 0.193 41 E C 2.118 178.659 176.600 -0.098 0.000 0.989 41 E CA 1.689 58.100 56.400 0.019 0.000 0.800 41 E CB -0.307 29.465 29.700 0.119 0.000 0.746 41 E HN 0.618 nan 8.360 nan 0.000 0.452 42 E N 0.014 120.173 120.200 -0.070 0.000 2.106 42 E HA -0.149 4.201 4.350 0.000 0.000 0.192 42 E C 2.118 178.620 176.600 -0.162 0.000 0.984 42 E CA 0.792 57.140 56.400 -0.086 0.000 0.806 42 E CB 0.055 29.735 29.700 -0.034 0.000 0.750 42 E HN 0.208 nan 8.360 nan 0.000 0.458 43 M N 0.450 119.893 119.600 -0.263 0.000 2.077 43 M HA -0.116 4.364 4.480 0.000 0.000 0.261 43 M C 2.731 178.844 176.300 -0.310 0.000 1.070 43 M CA 1.900 57.015 55.300 -0.308 0.000 1.125 43 M CB -1.514 30.844 32.600 -0.403 0.000 1.339 43 M HN 0.211 nan 8.290 nan 0.000 0.409 44 T N -1.984 112.333 114.554 -0.395 0.000 2.904 44 T HA -0.090 4.261 4.350 0.000 0.000 0.267 44 T C 0.769 175.360 174.700 -0.182 0.000 1.059 44 T CA 1.207 63.085 62.100 -0.370 0.000 1.137 44 T CB -0.381 68.159 68.868 -0.546 0.000 0.879 44 T HN 0.574 nan 8.240 nan 0.000 0.467 45 E N -0.369 119.729 120.200 -0.171 0.000 3.065 45 E HA -0.273 4.077 4.350 0.000 0.000 0.277 45 E C 0.020 176.454 176.600 -0.276 0.000 1.008 45 E CA 0.641 56.981 56.400 -0.100 0.000 0.864 45 E CB -2.416 27.308 29.700 0.039 0.000 1.439 45 E HN 0.896 nan 8.360 nan 0.000 0.445 46 H N 0.940 119.670 119.070 -0.567 0.000 2.764 46 H HA 0.073 4.629 4.556 0.000 0.000 0.341 46 H C -1.010 173.961 175.328 -0.595 0.000 1.072 46 H CA -1.185 54.250 56.048 -1.021 0.000 1.444 46 H CB 1.017 30.298 29.762 -0.802 0.000 1.458 46 H HN -0.146 nan 8.280 nan 0.000 0.572 47 P HA -0.116 nan 4.420 nan 0.000 0.222 47 P C 0.872 178.162 177.300 -0.016 0.000 1.147 47 P CA 0.900 63.877 63.100 -0.204 0.000 0.790 47 P CB 0.387 31.969 31.700 -0.196 0.000 0.780 48 S N -0.901 114.905 115.700 0.175 0.000 2.481 48 S HA 0.170 4.641 4.470 0.000 0.000 0.231 48 S C 1.604 176.244 174.600 0.067 0.000 0.996 48 S CA 0.711 58.974 58.200 0.106 0.000 0.942 48 S CB -0.892 62.341 63.200 0.054 0.000 0.768 48 S HN 0.464 nan 8.310 nan 0.000 0.520 49 G N 2.123 110.959 108.800 0.060 0.000 2.652 49 G HA2 -0.424 3.536 3.960 0.000 0.000 0.318 49 G HA3 -0.424 3.536 3.960 0.000 0.000 0.318 49 G C 1.155 176.171 174.900 0.194 0.000 1.295 49 G CA 1.086 46.248 45.100 0.102 0.000 0.999 49 G HN 0.910 nan 8.290 nan 0.000 0.548 50 S N 0.495 116.317 115.700 0.203 0.000 2.507 50 S HA 0.253 4.723 4.470 0.000 0.000 0.235 50 S C 2.492 177.234 174.600 0.236 0.000 0.988 50 S CA 1.577 59.922 58.200 0.240 0.000 0.944 50 S CB -0.341 63.022 63.200 0.272 0.000 0.762 50 S HN 1.932 nan 8.310 nan 0.000 0.526 51 A N 2.127 125.067 122.820 0.200 0.000 2.019 51 A HA 0.143 4.464 4.320 0.000 0.000 0.219 51 A C 2.158 179.791 177.584 0.081 0.000 1.164 51 A CA 1.067 53.238 52.037 0.222 0.000 0.644 51 A CB -0.783 18.315 19.000 0.163 0.000 0.805 51 A HN 0.569 nan 8.150 nan 0.000 0.449 52 L N -0.415 120.811 121.223 0.005 0.000 2.127 52 L HA -0.204 4.136 4.340 0.000 0.000 0.211 52 L C 2.223 178.988 176.870 -0.174 0.000 1.089 52 L CA 0.947 55.741 54.840 -0.077 0.000 0.757 52 L CB -0.489 41.559 42.059 -0.018 0.000 0.899 52 L HN 0.386 nan 8.230 nan 0.000 0.434 53 I N -1.931 118.452 120.570 -0.313 0.000 2.494 53 I HA -0.163 4.007 4.170 0.000 0.000 0.250 53 I C 1.982 177.674 176.117 -0.708 0.000 1.112 53 I CA 1.530 62.435 61.300 -0.658 0.000 1.438 53 I CB -0.702 36.654 38.000 -1.072 0.000 1.111 53 I HN 0.200 nan 8.210 nan 0.000 0.431 54 Y N -1.235 118.954 120.300 -0.186 0.000 2.498 54 Y HA 0.114 4.666 4.550 0.002 0.000 0.259 54 Y C 0.253 175.727 175.900 -0.710 0.000 1.086 54 Y CA 0.042 57.908 58.100 -0.391 0.000 1.287 54 Y CB 0.398 38.652 38.460 -0.345 0.000 1.146 54 Y HN -0.018 nan 8.280 nan 0.000 0.523 55 Y N 0.295 120.633 120.300 0.063 0.000 2.497 55 Y HA 0.380 4.930 4.550 -0.001 0.000 0.333 55 Y C -2.713 173.188 175.900 0.002 0.000 1.046 55 Y CA -3.006 55.116 58.100 0.036 0.000 1.160 55 Y CB 0.227 38.715 38.460 0.046 0.000 1.123 55 Y HN -0.114 nan 8.280 nan 0.000 0.638 56 P HA 0.015 nan 4.420 nan 0.000 0.269 56 P C -0.037 177.292 177.300 0.047 0.000 1.209 56 P CA -0.392 62.719 63.100 0.018 0.000 0.776 56 P CB 0.896 32.580 31.700 -0.026 0.000 0.876 57 K N 2.557 122.982 120.400 0.041 0.000 2.382 57 K HA 0.007 4.327 4.320 0.000 0.000 0.275 57 K C -0.027 176.595 176.600 0.036 0.000 1.009 57 K CA -0.099 56.216 56.287 0.046 0.000 0.970 57 K CB 0.244 32.775 32.500 0.051 0.000 0.934 57 K HN 0.425 nan 8.250 nan 0.000 0.479 58 E N 1.607 121.829 120.200 0.036 0.000 2.652 58 E HA -0.120 4.230 4.350 0.000 0.000 0.255 58 E C 0.731 177.347 176.600 0.027 0.000 0.952 58 E CA 1.277 57.694 56.400 0.029 0.000 0.947 58 E CB 0.199 29.916 29.700 0.028 0.000 0.912 58 E HN 0.946 nan 8.360 nan 0.000 0.489 59 G N 3.797 112.609 108.800 0.021 0.000 2.279 59 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 59 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 59 G C -0.063 174.849 174.900 0.021 0.000 1.015 59 G CA -0.103 45.010 45.100 0.021 0.000 0.621 59 G HN 0.563 nan 8.290 nan 0.000 0.506 60 D N 1.493 121.906 120.400 0.020 0.000 2.345 60 D HA 0.450 5.090 4.640 0.000 0.000 0.247 60 D C -0.190 176.111 176.300 0.003 0.000 1.108 60 D CA -0.097 53.913 54.000 0.018 0.000 0.894 60 D CB 1.216 42.027 40.800 0.018 0.000 1.203 60 D HN 0.197 nan 8.370 nan 0.000 0.430 61 D N 1.096 121.499 120.400 0.004 0.000 2.365 61 D HA 0.004 4.644 4.640 0.000 0.000 0.237 61 D C 0.005 176.290 176.300 -0.026 0.000 1.190 61 D CA -0.449 53.547 54.000 -0.007 0.000 0.867 61 D CB 0.510 41.312 40.800 0.004 0.000 1.050 61 D HN 0.242 nan 8.370 nan 0.000 0.491 62 D N 1.412 121.784 120.400 -0.048 0.000 2.395 62 D HA -0.029 4.611 4.640 0.000 0.000 0.226 62 D C 0.192 176.433 176.300 -0.099 0.000 1.146 62 D CA -0.419 53.530 54.000 -0.085 0.000 0.830 62 D CB -0.460 40.274 40.800 -0.111 0.000 0.958 62 D HN 0.179 nan 8.370 nan 0.000 0.501 63 S N -0.286 115.372 115.700 -0.068 0.000 2.589 63 S HA 0.208 4.678 4.470 0.000 0.000 0.265 63 S C -1.538 173.015 174.600 -0.078 0.000 1.342 63 S CA -0.839 57.319 58.200 -0.070 0.000 1.005 63 S CB 1.396 64.569 63.200 -0.045 0.000 0.909 63 S HN -0.183 nan 8.310 nan 0.000 0.555 64 P HA -0.080 nan 4.420 nan 0.000 0.215 64 P C 1.557 178.832 177.300 -0.042 0.000 1.157 64 P CA 1.487 64.532 63.100 -0.093 0.000 0.874 64 P CB -0.167 31.474 31.700 -0.097 0.000 0.790 65 S N -0.632 115.053 115.700 -0.024 0.000 2.368 65 S HA -0.114 4.356 4.470 0.000 0.000 0.225 65 S C 2.222 176.840 174.600 0.031 0.000 1.030 65 S CA 1.592 59.796 58.200 0.008 0.000 0.999 65 S CB -1.549 61.653 63.200 0.003 0.000 0.844 65 S HN 0.289 nan 8.310 nan 0.000 0.459 66 G N 1.681 110.489 108.800 0.013 0.000 2.446 66 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 66 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 66 G C 1.346 176.273 174.900 0.046 0.000 1.168 66 G CA 0.824 45.938 45.100 0.024 0.000 0.771 66 G HN 0.488 nan 8.290 nan 0.000 0.551 67 I N 0.306 120.894 120.570 0.030 0.000 2.179 67 I HA -0.167 4.003 4.170 0.000 0.000 0.242 67 I C 2.809 179.041 176.117 0.191 0.000 1.088 67 I CA 0.533 61.875 61.300 0.068 0.000 1.357 67 I CB -0.304 37.692 38.000 -0.007 0.000 1.051 67 I HN 0.031 nan 8.210 nan 0.000 0.409 68 V N 0.952 120.991 119.914 0.208 0.000 2.287 68 V HA -0.347 3.773 4.120 0.000 0.000 0.248 68 V C 2.263 178.539 176.094 0.303 0.000 1.053 68 V CA 2.291 64.801 62.300 0.350 0.000 1.027 68 V CB -0.927 31.056 31.823 0.266 0.000 0.646 68 V HN 0.545 nan 8.190 nan 0.000 0.447 69 N N -0.306 118.510 118.700 0.194 0.000 2.188 69 N HA -0.162 4.578 4.740 0.000 0.000 0.184 69 N C 1.825 177.437 175.510 0.170 0.000 1.018 69 N CA 1.871 55.023 53.050 0.170 0.000 0.858 69 N CB 0.034 38.590 38.487 0.115 0.000 0.989 69 N HN 0.496 nan 8.380 nan 0.000 0.426 70 T N 0.698 115.345 114.554 0.155 0.000 2.720 70 T HA -0.088 4.262 4.350 0.000 0.000 0.268 70 T C 2.059 176.895 174.700 0.226 0.000 1.037 70 T CA 1.028 63.224 62.100 0.160 0.000 1.144 70 T CB -0.231 68.692 68.868 0.091 0.000 0.864 70 T HN 0.024 nan 8.240 nan 0.000 0.444 71 V N 1.396 121.441 119.914 0.219 0.000 2.295 71 V HA -0.175 3.945 4.120 0.000 0.000 0.246 71 V C 2.504 178.706 176.094 0.179 0.000 1.049 71 V CA 1.722 64.152 62.300 0.217 0.000 1.024 71 V CB -0.522 31.416 31.823 0.191 0.000 0.648 71 V HN 0.430 nan 8.190 nan 0.000 0.447 72 K N -0.394 120.112 120.400 0.176 0.000 2.032 72 K HA -0.243 4.077 4.320 0.000 0.000 0.209 72 K C 2.283 178.931 176.600 0.080 0.000 1.048 72 K CA 1.828 58.176 56.287 0.102 0.000 0.927 72 K CB -0.125 32.540 32.500 0.276 0.000 0.712 72 K HN 0.529 nan 8.250 nan 0.000 0.441 73 Q N -0.986 118.895 119.800 0.135 0.000 2.079 73 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 73 Q C 1.799 177.861 176.000 0.102 0.000 0.974 73 Q CA 1.647 57.512 55.803 0.104 0.000 0.840 73 Q CB -0.196 28.613 28.738 0.118 0.000 0.898 73 Q HN 0.472 nan 8.270 nan 0.000 0.430 74 W N 1.643 122.959 121.300 0.026 0.000 2.355 74 W HA -0.139 4.522 4.660 0.001 0.000 0.309 74 W C 2.001 178.481 176.519 -0.065 0.000 1.206 74 W CA 1.318 58.663 57.345 0.001 0.000 1.284 74 W CB 0.036 29.541 29.460 0.075 0.000 1.145 74 W HN -0.084 nan 8.180 nan 0.000 0.502 75 R N -0.004 120.522 120.500 0.044 0.000 2.081 75 R HA -0.141 4.199 4.340 0.000 0.000 0.235 75 R C 2.405 178.528 176.300 -0.294 0.000 1.131 75 R CA 1.598 57.572 56.100 -0.210 0.000 0.960 75 R CB -1.090 29.139 30.300 -0.117 0.000 0.856 75 R HN 0.259 nan 8.270 nan 0.000 0.436 76 A N 1.205 123.913 122.820 -0.187 0.000 1.940 76 A HA -0.133 4.188 4.320 0.000 0.000 0.219 76 A C 2.253 179.719 177.584 -0.197 0.000 1.176 76 A CA 1.828 53.770 52.037 -0.159 0.000 0.631 76 A CB -0.473 18.476 19.000 -0.084 0.000 0.814 76 A HN 0.415 nan 8.150 nan 0.000 0.446 77 A N -1.196 121.473 122.820 -0.252 0.000 2.169 77 A HA 0.065 4.385 4.320 0.000 0.000 0.212 77 A C 1.272 178.638 177.584 -0.363 0.000 1.153 77 A CA 0.736 52.618 52.037 -0.258 0.000 0.756 77 A CB -0.136 18.738 19.000 -0.209 0.000 0.813 77 A HN 0.510 nan 8.150 nan 0.000 0.471 78 N N -0.734 117.642 118.700 -0.539 0.000 2.351 78 N HA 0.220 4.961 4.740 0.000 0.000 0.254 78 N C 0.726 175.979 175.510 -0.428 0.000 1.241 78 N CA 0.654 53.343 53.050 -0.603 0.000 0.883 78 N CB 0.947 38.739 38.487 -1.159 0.000 1.202 78 N HN 0.484 nan 8.380 nan 0.000 0.512 79 G N 1.260 109.879 108.800 -0.301 0.000 2.153 79 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 79 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 79 G C 0.083 174.870 174.900 -0.188 0.000 0.994 79 G CA 0.341 45.318 45.100 -0.205 0.000 0.698 79 G HN 0.133 nan 8.290 nan 0.000 0.521 80 K N 0.873 121.132 120.400 -0.234 0.000 2.098 80 K HA 0.596 4.916 4.320 0.000 0.000 0.258 80 K C 0.991 177.496 176.600 -0.160 0.000 0.973 80 K CA 0.099 56.276 56.287 -0.183 0.000 0.898 80 K CB 1.458 33.842 32.500 -0.193 0.000 1.057 80 K HN 0.542 nan 8.250 nan 0.000 0.447 81 S N -0.212 115.410 115.700 -0.130 0.000 2.584 81 S HA 0.429 4.899 4.470 0.000 0.000 0.270 81 S C 0.616 175.102 174.600 -0.190 0.000 1.346 81 S CA -0.494 57.632 58.200 -0.124 0.000 1.018 81 S CB 1.045 64.195 63.200 -0.083 0.000 0.899 81 S HN 0.637 nan 8.310 nan 0.000 0.542 82 G N 0.047 108.740 108.800 -0.178 0.000 2.795 82 G HA2 0.616 4.576 3.960 0.000 0.000 0.267 82 G HA3 0.616 4.576 3.960 0.000 0.000 0.267 82 G C -0.690 174.063 174.900 -0.245 0.000 1.362 82 G CA -1.360 43.569 45.100 -0.284 0.000 1.048 82 G HN 0.632 nan 8.290 nan 0.000 0.547 83 F N 0.248 120.174 119.950 -0.040 0.000 2.490 83 F HA 0.268 4.794 4.527 -0.000 0.000 0.336 83 F C 1.255 177.068 175.800 0.021 0.000 1.178 83 F CA -0.094 57.901 58.000 -0.008 0.000 1.301 83 F CB 0.839 39.845 39.000 0.010 0.000 1.175 83 F HN 0.209 nan 8.300 nan 0.000 0.593 84 K N 1.510 122.073 120.400 0.272 0.000 2.219 84 K HA 0.173 4.494 4.320 0.000 0.000 0.258 84 K C -0.393 176.288 176.600 0.136 0.000 1.008 84 K CA -0.300 56.084 56.287 0.160 0.000 0.928 84 K CB 0.730 33.314 32.500 0.140 0.000 0.983 84 K HN 0.570 nan 8.250 nan 0.000 0.484 85 Q N 0.000 119.853 119.800 0.088 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 85 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481