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 2gzg_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKHSISDYTE AEFLQLVTTI CNADTSSEEE LVKLVTHFEE MTEHPSGSDL DATA SEQUENCE IYFPKEGDDD 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 0.000 176.694 176.870 -0.293 0.000 1.165 3 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 3 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 4 K N -1.882 118.448 120.400 -0.116 0.000 2.450 4 K HA 0.281 4.601 4.320 -0.000 0.000 0.206 4 K C 0.861 177.607 176.600 0.243 0.000 1.148 4 K CA -0.132 56.182 56.287 0.045 0.000 1.014 4 K CB 0.217 32.642 32.500 -0.126 0.000 0.966 4 K HN 0.525 nan 8.250 nan 0.000 0.566 5 H N 0.432 119.632 119.070 0.217 0.000 2.470 5 H HA 0.259 4.815 4.556 -0.000 0.000 0.289 5 H C -0.092 175.347 175.328 0.185 0.000 1.033 5 H CA 0.708 56.874 56.048 0.196 0.000 1.331 5 H CB 0.712 30.539 29.762 0.109 0.000 1.414 5 H HN 0.131 nan 8.280 nan 0.000 0.545 6 S N -0.799 115.082 115.700 0.301 0.000 2.596 6 S HA 0.201 4.671 4.470 -0.000 0.000 0.270 6 S C 1.103 175.838 174.600 0.226 0.000 1.155 6 S CA -0.696 57.618 58.200 0.190 0.000 0.827 6 S CB 1.836 65.107 63.200 0.118 0.000 1.130 6 S HN -0.083 nan 8.310 nan 0.000 0.467 7 I N 2.261 122.866 120.570 0.057 0.000 2.248 7 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 7 I C 2.474 178.664 176.117 0.121 0.000 1.107 7 I CA 1.987 63.273 61.300 -0.023 0.000 1.373 7 I CB -1.266 36.532 38.000 -0.337 0.000 1.055 7 I HN 0.829 nan 8.210 nan 0.000 0.418 8 S N -0.466 115.277 115.700 0.071 0.000 2.547 8 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 8 S C 1.234 175.915 174.600 0.134 0.000 0.980 8 S CA 0.700 58.949 58.200 0.082 0.000 0.941 8 S CB -0.263 62.955 63.200 0.031 0.000 0.763 8 S HN 0.396 nan 8.310 nan 0.000 0.532 9 D N -0.147 120.360 120.400 0.179 0.000 2.350 9 D HA 0.166 4.806 4.640 -0.000 0.000 0.213 9 D C -0.668 175.665 176.300 0.055 0.000 1.031 9 D CA 0.342 54.405 54.000 0.105 0.000 0.861 9 D CB 0.066 40.911 40.800 0.075 0.000 0.926 9 D HN 0.456 nan 8.370 nan 0.000 0.520 10 Y N 0.926 121.329 120.300 0.173 0.000 2.341 10 Y HA 0.178 4.728 4.550 0.000 0.000 0.337 10 Y C 1.112 177.128 175.900 0.193 0.000 1.014 10 Y CA -0.983 57.242 58.100 0.207 0.000 1.111 10 Y CB 1.205 39.853 38.460 0.312 0.000 1.194 10 Y HN -0.254 nan 8.280 nan 0.000 0.462 11 T N -1.485 113.203 114.554 0.222 0.000 2.860 11 T HA 0.048 4.398 4.350 -0.000 0.000 0.299 11 T C 1.185 175.828 174.700 -0.095 0.000 1.045 11 T CA -0.401 61.762 62.100 0.105 0.000 1.071 11 T CB 1.006 69.904 68.868 0.049 0.000 0.985 11 T HN 0.874 nan 8.240 nan 0.000 0.537 12 E N 0.978 120.937 120.200 -0.402 0.000 2.097 12 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 12 E C 2.328 178.736 176.600 -0.320 0.000 1.000 12 E CA 1.355 57.242 56.400 -0.855 0.000 0.804 12 E CB -0.609 28.752 29.700 -0.564 0.000 0.740 12 E HN 0.834 nan 8.360 nan 0.000 0.454 13 A N 0.793 123.535 122.820 -0.131 0.000 1.902 13 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 13 A C 1.905 179.499 177.584 0.017 0.000 1.181 13 A CA 1.750 53.760 52.037 -0.044 0.000 0.623 13 A CB -0.504 18.485 19.000 -0.019 0.000 0.818 13 A HN 0.332 nan 8.150 nan 0.000 0.443 14 E N -1.510 118.741 120.200 0.084 0.000 2.110 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 14 E C 1.706 178.502 176.600 0.325 0.000 0.988 14 E CA 1.198 57.724 56.400 0.210 0.000 0.804 14 E CB -0.251 29.599 29.700 0.250 0.000 0.745 14 E HN 0.663 nan 8.360 nan 0.000 0.458 15 F N 1.127 121.138 119.950 0.102 0.000 2.134 15 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 15 F C 2.027 177.801 175.800 -0.043 0.000 1.097 15 F CA 0.820 58.783 58.000 -0.061 0.000 1.264 15 F CB -0.187 38.712 39.000 -0.170 0.000 1.001 15 F HN 0.012 nan 8.300 nan 0.000 0.479 16 L N 0.652 121.842 121.223 -0.054 0.000 2.079 16 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 16 L C 2.442 179.241 176.870 -0.117 0.000 1.081 16 L CA 2.129 56.905 54.840 -0.107 0.000 0.752 16 L CB -1.216 40.812 42.059 -0.052 0.000 0.896 16 L HN 0.394 nan 8.230 nan 0.000 0.433 17 Q N -1.034 118.735 119.800 -0.053 0.000 2.061 17 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 17 Q C 2.257 178.222 176.000 -0.059 0.000 0.984 17 Q CA 2.298 58.082 55.803 -0.031 0.000 0.846 17 Q CB -0.352 28.401 28.738 0.025 0.000 0.902 17 Q HN 0.535 nan 8.270 nan 0.000 0.421 18 L N -0.017 121.162 121.223 -0.074 0.000 2.012 18 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 18 L C 2.160 178.908 176.870 -0.204 0.000 1.073 18 L CA 1.616 56.397 54.840 -0.099 0.000 0.748 18 L CB -0.667 41.331 42.059 -0.103 0.000 0.891 18 L HN 0.141 nan 8.230 nan 0.000 0.431 19 V N -0.662 119.038 119.914 -0.355 0.000 2.407 19 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 19 V C 2.475 178.422 176.094 -0.245 0.000 1.055 19 V CA 2.129 64.214 62.300 -0.359 0.000 1.049 19 V CB -1.103 30.481 31.823 -0.398 0.000 0.662 19 V HN 0.562 nan 8.190 nan 0.000 0.455 20 T N -0.469 113.979 114.554 -0.178 0.000 2.746 20 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 20 T C 1.988 176.623 174.700 -0.108 0.000 1.039 20 T CA 2.125 64.150 62.100 -0.127 0.000 1.142 20 T CB -0.404 68.411 68.868 -0.089 0.000 0.866 20 T HN 0.528 nan 8.240 nan 0.000 0.444 21 T N 2.080 116.579 114.554 -0.091 0.000 2.720 21 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 21 T C 1.961 176.617 174.700 -0.074 0.000 1.037 21 T CA 1.014 63.076 62.100 -0.063 0.000 1.144 21 T CB -0.431 68.415 68.868 -0.037 0.000 0.864 21 T HN 0.324 nan 8.240 nan 0.000 0.444 22 I N 0.584 121.086 120.570 -0.113 0.000 2.142 22 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 22 I C 2.666 178.701 176.117 -0.137 0.000 1.078 22 I CA 0.938 62.163 61.300 -0.124 0.000 1.343 22 I CB -0.449 37.418 38.000 -0.222 0.000 1.046 22 I HN 0.315 nan 8.210 nan 0.000 0.405 23 C N 0.891 120.072 119.300 -0.198 0.000 2.422 23 C HA -0.118 4.342 4.460 -0.000 0.000 0.279 23 C C 2.246 177.169 174.990 -0.111 0.000 1.305 23 C CA 0.796 59.694 59.018 -0.201 0.000 1.757 23 C CB -1.373 26.240 27.740 -0.212 0.000 1.962 23 C HN 0.535 nan 8.230 nan 0.000 0.499 24 N N 0.425 119.075 118.700 -0.083 0.000 2.336 24 N HA 0.167 4.907 4.740 -0.000 0.000 0.189 24 N C 1.013 176.505 175.510 -0.030 0.000 1.113 24 N CA 0.887 53.906 53.050 -0.052 0.000 0.858 24 N CB -0.075 38.382 38.487 -0.050 0.000 0.970 24 N HN 0.439 nan 8.380 nan 0.000 0.471 25 A N 1.199 124.006 122.820 -0.021 0.000 2.745 25 A HA -0.225 4.095 4.320 -0.000 0.000 0.296 25 A C 0.176 177.755 177.584 -0.009 0.000 1.500 25 A CA 0.834 52.870 52.037 -0.001 0.000 0.766 25 A CB -2.107 16.899 19.000 0.009 0.000 1.030 25 A HN 0.293 nan 8.150 nan 0.000 0.489 26 D N 1.023 121.413 120.400 -0.017 0.000 2.608 26 D HA 0.428 5.068 4.640 -0.000 0.000 0.224 26 D C 0.708 177.002 176.300 -0.009 0.000 1.123 26 D CA 1.196 55.187 54.000 -0.015 0.000 1.030 26 D CB -0.369 40.419 40.800 -0.020 0.000 1.093 26 D HN 0.806 nan 8.370 nan 0.000 0.497 27 T N -2.576 111.975 114.554 -0.005 0.000 2.865 27 T HA 0.386 4.736 4.350 -0.000 0.000 0.294 27 T C 0.811 175.509 174.700 -0.003 0.000 1.119 27 T CA -0.740 61.359 62.100 -0.002 0.000 1.007 27 T CB 1.476 70.346 68.868 0.002 0.000 1.225 27 T HN -0.166 nan 8.240 nan 0.000 0.515 28 S N 0.592 116.291 115.700 -0.002 0.000 2.548 28 S HA 0.371 4.841 4.470 -0.000 0.000 0.215 28 S C 0.606 175.205 174.600 -0.002 0.000 0.976 28 S CA 0.125 58.324 58.200 -0.003 0.000 0.908 28 S CB -0.251 62.947 63.200 -0.003 0.000 0.781 28 S HN 1.095 nan 8.310 nan 0.000 0.519 29 S N -0.443 115.256 115.700 -0.001 0.000 2.565 29 S HA 0.415 4.885 4.470 -0.000 0.000 0.269 29 S C 0.169 174.768 174.600 -0.001 0.000 1.153 29 S CA -0.789 57.410 58.200 -0.002 0.000 0.835 29 S CB 1.473 64.673 63.200 -0.000 0.000 1.122 29 S HN 0.103 nan 8.310 nan 0.000 0.462 30 E N 0.765 120.963 120.200 -0.004 0.000 2.085 30 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 30 E C 1.228 177.828 176.600 -0.000 0.000 0.994 30 E CA 1.854 58.250 56.400 -0.006 0.000 0.801 30 E CB -0.225 29.468 29.700 -0.012 0.000 0.743 30 E HN 0.737 nan 8.360 nan 0.000 0.453 31 E N 0.869 121.070 120.200 0.002 0.000 2.070 31 E HA -0.233 4.116 4.350 -0.000 0.000 0.197 31 E C 1.974 178.582 176.600 0.013 0.000 1.004 31 E CA 1.812 58.217 56.400 0.007 0.000 0.805 31 E CB -0.117 29.587 29.700 0.006 0.000 0.744 31 E HN 0.368 nan 8.360 nan 0.000 0.451 32 E N -0.152 120.054 120.200 0.010 0.000 2.085 32 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 32 E C 2.034 178.647 176.600 0.022 0.000 0.994 32 E CA 0.864 57.272 56.400 0.013 0.000 0.801 32 E CB -0.128 29.576 29.700 0.007 0.000 0.743 32 E HN 0.107 nan 8.360 nan 0.000 0.453 33 L N 0.586 121.821 121.223 0.020 0.000 2.056 33 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 33 L C 2.216 179.113 176.870 0.045 0.000 1.078 33 L CA 1.304 56.162 54.840 0.030 0.000 0.749 33 L CB -0.346 41.727 42.059 0.024 0.000 0.901 33 L HN -0.058 nan 8.230 nan 0.000 0.433 34 V N 0.082 120.015 119.914 0.033 0.000 2.332 34 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 34 V C 2.655 178.789 176.094 0.066 0.000 1.055 34 V CA 2.184 64.509 62.300 0.041 0.000 1.038 34 V CB -0.790 31.046 31.823 0.022 0.000 0.651 34 V HN 0.551 nan 8.190 nan 0.000 0.450 35 K N -0.135 120.300 120.400 0.059 0.000 2.063 35 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 35 K C 2.133 178.802 176.600 0.115 0.000 1.048 35 K CA 1.633 57.963 56.287 0.072 0.000 0.928 35 K CB -0.200 32.324 32.500 0.041 0.000 0.713 35 K HN 0.406 nan 8.250 nan 0.000 0.442 36 L N 0.457 121.743 121.223 0.105 0.000 2.056 36 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 36 L C 2.400 179.389 176.870 0.199 0.000 1.078 36 L CA 0.728 55.658 54.840 0.150 0.000 0.749 36 L CB -0.324 41.788 42.059 0.089 0.000 0.901 36 L HN 0.049 nan 8.230 nan 0.000 0.433 37 V N -0.449 119.553 119.914 0.147 0.000 2.343 37 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 37 V C 2.567 178.803 176.094 0.236 0.000 1.051 37 V CA 2.334 64.734 62.300 0.168 0.000 1.036 37 V CB -0.748 31.169 31.823 0.156 0.000 0.654 37 V HN 0.478 nan 8.190 nan 0.000 0.451 38 T N -1.268 113.401 114.554 0.191 0.000 2.720 38 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 38 T C 1.837 176.671 174.700 0.224 0.000 1.037 38 T CA 1.874 64.082 62.100 0.181 0.000 1.144 38 T CB -0.446 68.504 68.868 0.136 0.000 0.864 38 T HN 0.654 nan 8.240 nan 0.000 0.444 39 H N -0.199 118.962 119.070 0.151 0.000 2.321 39 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 39 H C 2.269 177.713 175.328 0.193 0.000 1.087 39 H CA 1.654 57.794 56.048 0.154 0.000 1.319 39 H CB -0.351 29.499 29.762 0.146 0.000 1.379 39 H HN 0.401 nan 8.280 nan 0.000 0.501 40 F N 2.010 121.965 119.950 0.010 0.000 2.091 40 F HA -0.217 4.310 4.527 0.000 0.000 0.299 40 F C 2.364 178.166 175.800 0.004 0.000 1.103 40 F CA 2.077 60.066 58.000 -0.018 0.000 1.228 40 F CB -0.240 38.761 39.000 0.001 0.000 0.984 40 F HN 0.230 nan 8.300 nan 0.000 0.477 41 E N -0.072 120.248 120.200 0.199 0.000 2.077 41 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 41 E C 2.096 178.667 176.600 -0.048 0.000 0.989 41 E CA 1.576 58.014 56.400 0.064 0.000 0.800 41 E CB -0.266 29.526 29.700 0.152 0.000 0.746 41 E HN 0.612 nan 8.360 nan 0.000 0.452 42 E N 0.152 120.345 120.200 -0.010 0.000 2.072 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 42 E C 2.121 178.673 176.600 -0.080 0.000 0.985 42 E CA 0.870 57.262 56.400 -0.014 0.000 0.801 42 E CB 0.023 29.756 29.700 0.055 0.000 0.750 42 E HN 0.213 nan 8.360 nan 0.000 0.452 43 M N 0.563 120.053 119.600 -0.183 0.000 2.067 43 M HA -0.120 4.360 4.480 -0.000 0.000 0.260 43 M C 2.757 178.911 176.300 -0.244 0.000 1.069 43 M CA 1.954 57.122 55.300 -0.220 0.000 1.117 43 M CB -1.525 30.886 32.600 -0.315 0.000 1.334 43 M HN 0.228 nan 8.290 nan 0.000 0.407 44 T N -2.063 112.282 114.554 -0.348 0.000 2.857 44 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 44 T C 0.806 175.418 174.700 -0.146 0.000 1.048 44 T CA 1.283 63.180 62.100 -0.338 0.000 1.139 44 T CB -0.323 68.220 68.868 -0.540 0.000 0.874 44 T HN 0.571 nan 8.240 nan 0.000 0.455 45 E N -0.468 119.655 120.200 -0.128 0.000 3.170 45 E HA -0.258 4.092 4.350 -0.000 0.000 0.284 45 E C -0.015 176.465 176.600 -0.199 0.000 0.967 45 E CA 0.642 57.011 56.400 -0.051 0.000 0.919 45 E CB -2.359 27.386 29.700 0.075 0.000 1.469 45 E HN 0.890 nan 8.360 nan 0.000 0.444 46 H N 0.253 119.017 119.070 -0.511 0.000 2.722 46 H HA 0.088 4.644 4.556 -0.000 0.000 0.328 46 H C -1.447 173.571 175.328 -0.517 0.000 1.067 46 H CA -1.415 54.065 56.048 -0.947 0.000 1.447 46 H CB 1.032 30.300 29.762 -0.823 0.000 1.469 46 H HN -0.182 nan 8.280 nan 0.000 0.544 47 P HA -0.128 nan 4.420 nan 0.000 0.219 47 P C 0.921 178.225 177.300 0.007 0.000 1.146 47 P CA 1.132 64.130 63.100 -0.170 0.000 0.808 47 P CB 0.364 31.953 31.700 -0.184 0.000 0.779 48 S N -1.449 114.371 115.700 0.200 0.000 2.522 48 S HA 0.181 4.651 4.470 -0.000 0.000 0.227 48 S C 1.530 176.181 174.600 0.085 0.000 0.986 48 S CA 0.715 58.989 58.200 0.123 0.000 0.929 48 S CB -0.962 62.282 63.200 0.073 0.000 0.769 48 S HN 0.406 nan 8.310 nan 0.000 0.529 49 G N 2.096 110.947 108.800 0.086 0.000 2.634 49 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.309 49 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.309 49 G C 1.120 176.150 174.900 0.217 0.000 1.265 49 G CA 0.940 46.116 45.100 0.128 0.000 0.998 49 G HN 0.908 nan 8.290 nan 0.000 0.551 50 S N 0.186 116.019 115.700 0.221 0.000 2.507 50 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 50 S C 1.535 176.288 174.600 0.255 0.000 0.988 50 S CA 1.822 60.171 58.200 0.248 0.000 0.944 50 S CB -0.068 63.309 63.200 0.294 0.000 0.762 50 S HN 0.547 nan 8.310 nan 0.000 0.526 51 D N 2.116 122.648 120.400 0.220 0.000 2.218 51 D HA -0.007 4.633 4.640 -0.000 0.000 0.204 51 D C 1.762 178.132 176.300 0.116 0.000 0.976 51 D CA 0.663 54.813 54.000 0.250 0.000 0.853 51 D CB -0.387 40.515 40.800 0.170 0.000 0.939 51 D HN 0.412 nan 8.370 nan 0.000 0.481 52 L N 0.050 121.288 121.223 0.025 0.000 2.079 52 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 52 L C 2.248 179.025 176.870 -0.156 0.000 1.081 52 L CA 0.876 55.678 54.840 -0.063 0.000 0.752 52 L CB -0.258 41.787 42.059 -0.024 0.000 0.896 52 L HN 0.070 nan 8.230 nan 0.000 0.433 53 I N -2.359 118.036 120.570 -0.291 0.000 2.400 53 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 53 I C 1.741 177.457 176.117 -0.669 0.000 1.109 53 I CA 1.208 62.131 61.300 -0.628 0.000 1.425 53 I CB 0.008 37.386 38.000 -1.037 0.000 1.094 53 I HN 0.105 nan 8.210 nan 0.000 0.425 54 Y N -1.647 118.568 120.300 -0.143 0.000 2.483 54 Y HA 0.265 4.815 4.550 -0.000 0.000 0.258 54 Y C 0.292 175.797 175.900 -0.658 0.000 1.083 54 Y CA -0.219 57.676 58.100 -0.342 0.000 1.283 54 Y CB 0.668 38.980 38.460 -0.246 0.000 1.178 54 Y HN -0.120 nan 8.280 nan 0.000 0.515 55 F N 1.979 121.972 119.950 0.071 0.000 2.646 55 F HA 0.370 4.897 4.527 -0.001 0.000 0.336 55 F C -2.581 173.221 175.800 0.005 0.000 1.437 55 F CA -2.688 55.336 58.000 0.040 0.000 1.142 55 F CB 0.473 39.502 39.000 0.049 0.000 1.530 55 F HN -0.209 nan 8.300 nan 0.000 0.591 56 P HA 0.017 nan 4.420 nan 0.000 0.269 56 P C -0.162 177.173 177.300 0.058 0.000 1.209 56 P CA -0.348 62.770 63.100 0.030 0.000 0.776 56 P CB 1.192 32.880 31.700 -0.020 0.000 0.876 57 K N 2.487 122.917 120.400 0.050 0.000 2.469 57 K HA -0.016 4.304 4.320 -0.000 0.000 0.274 57 K C 0.151 176.773 176.600 0.038 0.000 0.983 57 K CA -0.039 56.278 56.287 0.050 0.000 0.974 57 K CB 0.176 32.706 32.500 0.050 0.000 0.913 57 K HN 0.381 nan 8.250 nan 0.000 0.493 58 E N 1.653 121.875 120.200 0.038 0.000 2.558 58 E HA -0.090 4.260 4.350 -0.000 0.000 0.255 58 E C 0.787 177.401 176.600 0.023 0.000 0.968 58 E CA 1.114 57.532 56.400 0.029 0.000 0.939 58 E CB 0.144 29.861 29.700 0.028 0.000 0.921 58 E HN 0.932 nan 8.360 nan 0.000 0.477 59 G N 3.599 112.409 108.800 0.016 0.000 2.205 59 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 59 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 59 G C -0.033 174.875 174.900 0.013 0.000 0.980 59 G CA 0.222 45.330 45.100 0.013 0.000 0.632 59 G HN 0.579 nan 8.290 nan 0.000 0.533 60 D N 0.932 121.340 120.400 0.014 0.000 2.399 60 D HA 0.423 5.062 4.640 -0.000 0.000 0.241 60 D C 0.206 176.504 176.300 -0.003 0.000 1.133 60 D CA -0.042 53.965 54.000 0.011 0.000 0.890 60 D CB 0.776 41.583 40.800 0.011 0.000 1.201 60 D HN 0.167 nan 8.370 nan 0.000 0.432 61 D N 0.954 121.354 120.400 -0.001 0.000 2.374 61 D HA 0.017 4.657 4.640 -0.000 0.000 0.240 61 D C -0.017 176.264 176.300 -0.031 0.000 1.229 61 D CA -0.501 53.492 54.000 -0.012 0.000 0.895 61 D CB 0.374 41.175 40.800 0.001 0.000 1.046 61 D HN 0.243 nan 8.370 nan 0.000 0.498 62 D N 1.188 121.556 120.400 -0.053 0.000 2.325 62 D HA -0.036 4.604 4.640 -0.000 0.000 0.225 62 D C 0.311 176.546 176.300 -0.108 0.000 1.096 62 D CA -0.365 53.579 54.000 -0.092 0.000 0.844 62 D CB -0.467 40.262 40.800 -0.117 0.000 0.925 62 D HN 0.189 nan 8.370 nan 0.000 0.513 63 S N -0.171 115.482 115.700 -0.077 0.000 2.584 63 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 63 S C -1.531 173.018 174.600 -0.085 0.000 1.346 63 S CA -0.853 57.301 58.200 -0.078 0.000 1.018 63 S CB 1.413 64.582 63.200 -0.050 0.000 0.899 63 S HN -0.194 nan 8.310 nan 0.000 0.542 64 P HA -0.158 nan 4.420 nan 0.000 0.215 64 P C 1.927 179.197 177.300 -0.050 0.000 1.157 64 P CA 1.985 65.025 63.100 -0.100 0.000 0.874 64 P CB -0.256 31.382 31.700 -0.104 0.000 0.790 65 S N -1.141 114.542 115.700 -0.029 0.000 2.399 65 S HA -0.083 4.386 4.470 -0.000 0.000 0.231 65 S C 2.318 176.935 174.600 0.028 0.000 1.022 65 S CA 1.368 59.570 58.200 0.004 0.000 0.983 65 S CB -1.937 61.264 63.200 0.001 0.000 0.803 65 S HN 0.209 nan 8.310 nan 0.000 0.480 66 G N 1.983 110.788 108.800 0.009 0.000 2.418 66 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 66 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 66 G C 1.404 176.328 174.900 0.041 0.000 1.158 66 G CA 0.980 46.092 45.100 0.020 0.000 0.771 66 G HN 0.571 nan 8.290 nan 0.000 0.545 67 I N 0.360 120.944 120.570 0.023 0.000 2.179 67 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 67 I C 2.798 179.029 176.117 0.190 0.000 1.088 67 I CA 0.491 61.830 61.300 0.065 0.000 1.357 67 I CB -0.322 37.670 38.000 -0.012 0.000 1.051 67 I HN 0.021 nan 8.210 nan 0.000 0.409 68 V N 1.241 121.276 119.914 0.202 0.000 2.287 68 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 68 V C 2.263 178.536 176.094 0.300 0.000 1.053 68 V CA 2.541 65.049 62.300 0.348 0.000 1.027 68 V CB -1.031 30.948 31.823 0.260 0.000 0.646 68 V HN 0.531 nan 8.190 nan 0.000 0.447 69 N N -0.020 118.794 118.700 0.189 0.000 2.104 69 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 69 N C 1.766 177.375 175.510 0.165 0.000 1.024 69 N CA 2.183 55.331 53.050 0.163 0.000 0.853 69 N CB -0.318 38.233 38.487 0.108 0.000 1.008 69 N HN 0.451 nan 8.380 nan 0.000 0.424 70 T N -0.402 114.241 114.554 0.148 0.000 2.684 70 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 70 T C 1.897 176.718 174.700 0.201 0.000 1.036 70 T CA 1.412 63.598 62.100 0.144 0.000 1.148 70 T CB -0.423 68.488 68.868 0.073 0.000 0.863 70 T HN 0.045 nan 8.240 nan 0.000 0.436 71 V N 1.437 121.472 119.914 0.203 0.000 2.261 71 V HA -0.186 3.933 4.120 -0.000 0.000 0.246 71 V C 2.502 178.696 176.094 0.166 0.000 1.047 71 V CA 1.791 64.209 62.300 0.197 0.000 1.015 71 V CB -0.551 31.384 31.823 0.185 0.000 0.642 71 V HN 0.436 nan 8.190 nan 0.000 0.446 72 K N -0.540 119.959 120.400 0.164 0.000 2.020 72 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 72 K C 2.342 178.987 176.600 0.074 0.000 1.050 72 K CA 1.761 58.102 56.287 0.090 0.000 0.929 72 K CB -0.137 32.526 32.500 0.272 0.000 0.714 72 K HN 0.369 nan 8.250 nan 0.000 0.443 73 Q N -0.499 119.380 119.800 0.131 0.000 2.084 73 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 73 Q C 1.775 177.845 176.000 0.117 0.000 0.978 73 Q CA 1.593 57.460 55.803 0.107 0.000 0.844 73 Q CB -0.526 28.285 28.738 0.121 0.000 0.898 73 Q HN 0.525 nan 8.270 nan 0.000 0.426 74 W N 1.814 123.134 121.300 0.033 0.000 2.355 74 W HA -0.129 4.531 4.660 0.000 0.000 0.309 74 W C 2.191 178.684 176.519 -0.045 0.000 1.206 74 W CA 1.456 58.816 57.345 0.025 0.000 1.284 74 W CB -0.023 29.519 29.460 0.136 0.000 1.145 74 W HN 0.023 nan 8.180 nan 0.000 0.502 75 R N -0.064 120.496 120.500 0.101 0.000 2.096 75 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 75 R C 2.380 178.521 176.300 -0.264 0.000 1.127 75 R CA 1.519 57.529 56.100 -0.150 0.000 0.968 75 R CB -0.966 29.275 30.300 -0.099 0.000 0.861 75 R HN 0.260 nan 8.270 nan 0.000 0.440 76 A N 1.129 123.845 122.820 -0.173 0.000 1.902 76 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 76 A C 2.248 179.718 177.584 -0.190 0.000 1.181 76 A CA 1.720 53.666 52.037 -0.152 0.000 0.623 76 A CB -0.443 18.508 19.000 -0.082 0.000 0.818 76 A HN 0.394 nan 8.150 nan 0.000 0.443 77 A N -1.067 121.613 122.820 -0.233 0.000 2.169 77 A HA 0.056 4.376 4.320 -0.000 0.000 0.212 77 A C 1.268 178.636 177.584 -0.361 0.000 1.153 77 A CA 0.727 52.617 52.037 -0.245 0.000 0.756 77 A CB -0.179 18.704 19.000 -0.195 0.000 0.813 77 A HN 0.517 nan 8.150 nan 0.000 0.471 78 N N -0.653 117.718 118.700 -0.549 0.000 2.351 78 N HA 0.225 4.965 4.740 -0.000 0.000 0.254 78 N C 0.715 175.955 175.510 -0.451 0.000 1.241 78 N CA 0.633 53.301 53.050 -0.636 0.000 0.883 78 N CB 0.887 38.618 38.487 -1.260 0.000 1.202 78 N HN 0.485 nan 8.380 nan 0.000 0.512 79 G N 1.304 109.919 108.800 -0.308 0.000 2.153 79 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 79 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 79 G C 0.035 174.822 174.900 -0.187 0.000 0.994 79 G CA 0.358 45.334 45.100 -0.207 0.000 0.698 79 G HN 0.131 nan 8.290 nan 0.000 0.521 80 K N 0.922 121.186 120.400 -0.227 0.000 2.098 80 K HA 0.595 4.915 4.320 -0.000 0.000 0.258 80 K C 0.913 177.420 176.600 -0.155 0.000 0.973 80 K CA 0.040 56.223 56.287 -0.173 0.000 0.898 80 K CB 1.493 33.892 32.500 -0.169 0.000 1.057 80 K HN 0.563 nan 8.250 nan 0.000 0.447 81 S N -0.025 115.600 115.700 -0.125 0.000 2.572 81 S HA 0.354 4.824 4.470 -0.000 0.000 0.279 81 S C 0.663 175.152 174.600 -0.186 0.000 1.341 81 S CA -0.469 57.658 58.200 -0.121 0.000 1.043 81 S CB 0.875 64.027 63.200 -0.081 0.000 0.887 81 S HN 0.629 nan 8.310 nan 0.000 0.516 82 G N 0.647 109.339 108.800 -0.179 0.000 2.583 82 G HA2 0.588 4.548 3.960 -0.000 0.000 0.280 82 G HA3 0.588 4.548 3.960 -0.000 0.000 0.280 82 G C -0.554 174.198 174.900 -0.247 0.000 1.376 82 G CA -1.362 43.566 45.100 -0.287 0.000 1.043 82 G HN 0.651 nan 8.290 nan 0.000 0.538 83 F N -0.016 119.911 119.950 -0.038 0.000 2.490 83 F HA 0.234 4.761 4.527 -0.000 0.000 0.336 83 F C 1.261 177.073 175.800 0.020 0.000 1.178 83 F CA -0.072 57.924 58.000 -0.006 0.000 1.301 83 F CB 0.792 39.798 39.000 0.010 0.000 1.175 83 F HN 0.192 nan 8.300 nan 0.000 0.593 84 K N 2.437 122.999 120.400 0.271 0.000 2.436 84 K HA 0.090 4.410 4.320 -0.000 0.000 0.275 84 K C -0.382 176.299 176.600 0.135 0.000 0.999 84 K CA 0.100 56.481 56.287 0.157 0.000 0.980 84 K CB 0.342 32.922 32.500 0.133 0.000 0.919 84 K HN 0.725 nan 8.250 nan 0.000 0.484 85 Q N 0.000 119.853 119.800 0.089 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 85 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481