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 2hdz_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPESPKRAEE IWQQSVIGDY LARFKNDRVK ALKAMEMTWN NMEKKEKLMW DATA SEQUENCE IKKAAEDQKR YERELS 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.903 176.870 0.055 0.000 1.165 4 L CA 0.000 54.860 54.840 0.034 0.000 0.813 4 L CB 0.000 42.071 42.059 0.020 0.000 0.961 5 P HA 0.265 nan 4.420 nan 0.000 0.268 5 P C 0.060 177.478 177.300 0.197 0.000 1.204 5 P CA 0.383 63.556 63.100 0.122 0.000 0.768 5 P CB 0.505 32.260 31.700 0.091 0.000 0.842 6 E N 1.277 121.566 120.200 0.147 0.000 2.413 6 E HA 0.060 4.410 4.350 -0.001 0.000 0.263 6 E C 0.081 176.715 176.600 0.057 0.000 1.015 6 E CA 0.143 56.596 56.400 0.088 0.000 0.916 6 E CB 0.319 30.047 29.700 0.046 0.000 0.947 6 E HN 0.388 nan 8.360 nan 0.000 0.440 7 S N 3.266 118.916 115.700 -0.083 0.000 2.559 7 S HA 0.060 4.529 4.470 -0.001 0.000 0.282 7 S C -2.010 172.370 174.600 -0.368 0.000 1.336 7 S CA -0.890 57.097 58.200 -0.355 0.000 1.037 7 S CB -0.081 62.987 63.200 -0.221 0.000 0.853 7 S HN 0.347 nan 8.310 nan 0.000 0.523 8 P HA 0.207 nan 4.420 nan 0.000 0.271 8 P C -0.766 176.440 177.300 -0.155 0.000 1.216 8 P CA -0.218 62.715 63.100 -0.278 0.000 0.776 8 P CB 0.368 31.906 31.700 -0.269 0.000 0.881 9 K N 2.881 123.235 120.400 -0.076 0.000 2.172 9 K HA 0.315 4.635 4.320 -0.001 0.000 0.276 9 K C 0.635 177.217 176.600 -0.031 0.000 1.013 9 K CA -0.542 55.713 56.287 -0.054 0.000 0.913 9 K CB 1.111 33.596 32.500 -0.026 0.000 1.055 9 K HN 0.347 nan 8.250 nan 0.000 0.461 10 R N 0.787 121.257 120.500 -0.050 0.000 2.679 10 R HA 0.084 4.423 4.340 -0.001 0.000 0.269 10 R C 1.290 177.578 176.300 -0.019 0.000 1.076 10 R CA -0.003 56.079 56.100 -0.030 0.000 1.160 10 R CB 0.499 30.762 30.300 -0.061 0.000 1.054 10 R HN 0.822 nan 8.270 nan 0.000 0.507 11 A N 1.519 124.373 122.820 0.057 0.000 1.917 11 A HA -0.270 4.049 4.320 -0.001 0.000 0.219 11 A C 2.030 179.501 177.584 -0.188 0.000 1.182 11 A CA 2.041 54.171 52.037 0.155 0.000 0.633 11 A CB -0.534 18.698 19.000 0.387 0.000 0.819 11 A HN 0.929 nan 8.150 nan 0.000 0.448 12 E N -0.517 119.321 120.200 -0.604 0.000 2.077 12 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 12 E C 2.061 178.269 176.600 -0.652 0.000 0.989 12 E CA 1.308 56.880 56.400 -1.379 0.000 0.800 12 E CB -0.175 28.718 29.700 -1.346 0.000 0.746 12 E HN 0.781 nan 8.360 nan 0.000 0.452 13 E N 0.422 120.401 120.200 -0.369 0.000 2.077 13 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 13 E C 2.148 178.633 176.600 -0.191 0.000 0.989 13 E CA 1.364 57.623 56.400 -0.234 0.000 0.800 13 E CB -0.119 29.487 29.700 -0.157 0.000 0.746 13 E HN 0.369 nan 8.360 nan 0.000 0.452 14 I N -0.085 120.418 120.570 -0.112 0.000 2.226 14 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 14 I C 2.329 178.324 176.117 -0.204 0.000 1.100 14 I CA 1.278 62.577 61.300 -0.003 0.000 1.374 14 I CB -0.516 37.623 38.000 0.231 0.000 1.057 14 I HN 0.374 nan 8.210 nan 0.000 0.413 15 W N 2.118 122.999 121.300 -0.698 0.000 2.355 15 W HA -0.229 4.430 4.660 -0.001 0.000 0.309 15 W C 2.611 178.733 176.519 -0.662 0.000 1.206 15 W CA 1.513 58.095 57.345 -1.272 0.000 1.284 15 W CB -0.402 28.260 29.460 -1.329 0.000 1.145 15 W HN 0.072 nan 8.180 nan 0.000 0.502 16 Q N -0.037 119.425 119.800 -0.563 0.000 2.077 16 Q HA -0.342 3.998 4.340 -0.001 0.000 0.206 16 Q C 2.254 177.948 176.000 -0.509 0.000 0.989 16 Q CA 2.380 57.808 55.803 -0.625 0.000 0.853 16 Q CB -0.628 27.908 28.738 -0.336 0.000 0.907 16 Q HN 0.534 nan 8.270 nan 0.000 0.418 17 Q N -0.081 119.512 119.800 -0.346 0.000 2.135 17 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 17 Q C 2.298 178.164 176.000 -0.223 0.000 0.981 17 Q CA 1.657 57.328 55.803 -0.220 0.000 0.856 17 Q CB -0.148 28.517 28.738 -0.123 0.000 0.902 17 Q HN 0.406 nan 8.270 nan 0.000 0.425 18 S N -0.224 115.290 115.700 -0.310 0.000 2.428 18 S HA -0.076 4.393 4.470 -0.001 0.000 0.230 18 S C 1.841 176.289 174.600 -0.253 0.000 1.014 18 S CA 1.095 59.169 58.200 -0.209 0.000 0.957 18 S CB -0.047 63.072 63.200 -0.136 0.000 0.784 18 S HN 0.330 nan 8.310 nan 0.000 0.499 19 V N -2.457 117.196 119.914 -0.436 0.000 3.604 19 V HA 0.431 4.550 4.120 -0.001 0.000 0.277 19 V C 1.813 177.867 176.094 -0.066 0.000 1.399 19 V CA 0.127 62.260 62.300 -0.278 0.000 1.034 19 V CB -0.542 31.018 31.823 -0.440 0.000 0.824 19 V HN 0.303 nan 8.190 nan 0.000 0.439 20 I N 3.697 124.170 120.570 -0.161 0.000 2.151 20 I HA -0.051 4.119 4.170 -0.001 0.000 0.243 20 I C 2.383 178.514 176.117 0.024 0.000 1.080 20 I CA 2.254 63.516 61.300 -0.063 0.000 1.339 20 I CB -0.959 36.970 38.000 -0.119 0.000 1.039 20 I HN 0.295 nan 8.210 nan 0.000 0.409 21 G N -0.247 108.544 108.800 -0.015 0.000 2.476 21 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 21 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 21 G C 1.415 176.313 174.900 -0.003 0.000 1.164 21 G CA 1.187 46.283 45.100 -0.007 0.000 0.768 21 G HN 0.421 nan 8.290 nan 0.000 0.560 22 D N -0.196 120.192 120.400 -0.020 0.000 2.097 22 D HA -0.080 4.560 4.640 -0.001 0.000 0.195 22 D C 2.172 178.403 176.300 -0.116 0.000 0.989 22 D CA 0.813 54.758 54.000 -0.092 0.000 0.827 22 D CB -0.380 40.325 40.800 -0.159 0.000 0.966 22 D HN 0.442 nan 8.370 nan 0.000 0.456 23 Y N 0.855 121.142 120.300 -0.021 0.000 2.224 23 Y HA -0.060 4.490 4.550 0.000 0.000 0.289 23 Y C 2.475 178.462 175.900 0.145 0.000 1.146 23 Y CA 0.601 58.755 58.100 0.090 0.000 1.182 23 Y CB -0.376 38.172 38.460 0.147 0.000 0.983 23 Y HN -0.058 nan 8.280 nan 0.000 0.524 24 L N -1.007 120.345 121.223 0.215 0.000 2.046 24 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 24 L C 2.657 179.572 176.870 0.074 0.000 1.077 24 L CA 1.145 56.072 54.840 0.146 0.000 0.747 24 L CB -0.811 41.295 42.059 0.079 0.000 0.896 24 L HN 0.235 nan 8.230 nan 0.000 0.432 25 A N -0.070 122.755 122.820 0.008 0.000 1.930 25 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 25 A C 2.373 179.896 177.584 -0.102 0.000 1.175 25 A CA 1.245 53.257 52.037 -0.041 0.000 0.627 25 A CB -0.403 18.561 19.000 -0.058 0.000 0.815 25 A HN 0.299 nan 8.150 nan 0.000 0.443 26 R N -1.413 118.968 120.500 -0.198 0.000 2.082 26 R HA -0.114 4.226 4.340 -0.001 0.000 0.234 26 R C 0.950 176.992 176.300 -0.430 0.000 1.136 26 R CA 1.701 57.543 56.100 -0.429 0.000 0.935 26 R CB -0.496 29.345 30.300 -0.765 0.000 0.842 26 R HN 0.529 nan 8.270 nan 0.000 0.430 27 F N 1.416 121.379 119.950 0.021 0.000 2.676 27 F HA 0.168 4.696 4.527 0.000 0.000 0.300 27 F C 0.243 176.054 175.800 0.018 0.000 1.160 27 F CA -0.022 57.996 58.000 0.030 0.000 1.401 27 F CB -0.397 38.636 39.000 0.055 0.000 1.037 27 F HN -0.064 nan 8.300 nan 0.000 0.522 28 K N 1.118 121.569 120.400 0.085 0.000 3.156 28 K HA -0.332 3.987 4.320 -0.001 0.000 0.266 28 K C -0.068 176.577 176.600 0.075 0.000 0.966 28 K CA 0.722 57.042 56.287 0.057 0.000 0.719 28 K CB -1.732 30.794 32.500 0.044 0.000 1.333 28 K HN 0.487 nan 8.250 nan 0.000 0.468 29 N N -0.570 118.185 118.700 0.092 0.000 2.782 29 N HA -0.182 4.557 4.740 -0.001 0.000 0.251 29 N C -0.366 175.187 175.510 0.071 0.000 1.101 29 N CA 1.421 54.515 53.050 0.074 0.000 0.764 29 N CB -0.665 37.847 38.487 0.041 0.000 1.122 29 N HN 0.573 nan 8.380 nan 0.000 0.561 30 D N 0.770 121.231 120.400 0.102 0.000 2.359 30 D HA 0.138 4.778 4.640 -0.001 0.000 0.250 30 D C 1.288 177.614 176.300 0.043 0.000 1.264 30 D CA -0.013 54.026 54.000 0.065 0.000 0.911 30 D CB 0.437 41.280 40.800 0.072 0.000 1.056 30 D HN 0.228 nan 8.370 nan 0.000 0.499 31 R N 2.173 122.683 120.500 0.017 0.000 2.090 31 R HA -0.079 4.261 4.340 -0.001 0.000 0.228 31 R C 2.158 178.436 176.300 -0.036 0.000 1.110 31 R CA 1.373 57.473 56.100 0.000 0.000 0.973 31 R CB -0.111 30.186 30.300 -0.006 0.000 0.869 31 R HN 0.478 nan 8.270 nan 0.000 0.440 32 V N -0.452 119.434 119.914 -0.047 0.000 2.427 32 V HA -0.186 3.934 4.120 -0.001 0.000 0.248 32 V C 2.119 178.142 176.094 -0.118 0.000 1.051 32 V CA 1.765 64.024 62.300 -0.069 0.000 1.048 32 V CB -0.465 31.325 31.823 -0.055 0.000 0.666 32 V HN 0.177 nan 8.190 nan 0.000 0.456 33 K N 0.821 121.126 120.400 -0.159 0.000 2.062 33 K HA 0.053 4.373 4.320 -0.001 0.000 0.205 33 K C 2.283 178.599 176.600 -0.473 0.000 1.051 33 K CA 1.335 57.425 56.287 -0.329 0.000 0.941 33 K CB -0.485 31.793 32.500 -0.370 0.000 0.719 33 K HN 0.540 nan 8.250 nan 0.000 0.440 34 A N 1.414 124.084 122.820 -0.249 0.000 1.883 34 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 34 A C 2.099 179.615 177.584 -0.113 0.000 1.186 34 A CA 1.380 53.404 52.037 -0.023 0.000 0.624 34 A CB -0.692 18.413 19.000 0.175 0.000 0.822 34 A HN 0.322 nan 8.150 nan 0.000 0.444 35 L N -1.115 120.036 121.223 -0.121 0.000 2.093 35 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 35 L C 2.614 179.409 176.870 -0.126 0.000 1.085 35 L CA 1.714 56.477 54.840 -0.127 0.000 0.755 35 L CB -0.376 41.627 42.059 -0.095 0.000 0.904 35 L HN 0.339 nan 8.230 nan 0.000 0.435 36 K N 0.762 121.079 120.400 -0.137 0.000 2.026 36 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 36 K C 2.047 178.591 176.600 -0.093 0.000 1.048 36 K CA 1.672 57.892 56.287 -0.112 0.000 0.929 36 K CB -0.432 31.990 32.500 -0.130 0.000 0.713 36 K HN 0.202 nan 8.250 nan 0.000 0.439 37 A N 0.512 123.252 122.820 -0.134 0.000 1.883 37 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 37 A C 2.257 179.833 177.584 -0.014 0.000 1.186 37 A CA 2.169 54.209 52.037 0.004 0.000 0.624 37 A CB -0.573 18.530 19.000 0.172 0.000 0.822 37 A HN 0.413 nan 8.150 nan 0.000 0.444 38 M N -1.086 118.364 119.600 -0.250 0.000 2.117 38 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 38 M C 2.194 178.558 176.300 0.107 0.000 1.065 38 M CA 1.918 57.097 55.300 -0.201 0.000 1.114 38 M CB -0.376 31.992 32.600 -0.387 0.000 1.361 38 M HN 0.649 nan 8.290 nan 0.000 0.408 39 E N 0.880 121.097 120.200 0.029 0.000 2.058 39 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 39 E C 1.974 178.624 176.600 0.083 0.000 0.997 39 E CA 1.530 57.967 56.400 0.061 0.000 0.801 39 E CB -0.049 29.656 29.700 0.009 0.000 0.746 39 E HN 0.481 nan 8.360 nan 0.000 0.450 40 M N 0.152 119.786 119.600 0.056 0.000 2.108 40 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 40 M C 2.392 178.728 176.300 0.060 0.000 1.066 40 M CA 1.923 57.256 55.300 0.054 0.000 1.107 40 M CB -0.274 32.361 32.600 0.059 0.000 1.356 40 M HN 0.129 nan 8.290 nan 0.000 0.406 41 T N -0.433 114.187 114.554 0.109 0.000 2.701 41 T HA -0.196 4.153 4.350 -0.001 0.000 0.263 41 T C 1.345 175.984 174.700 -0.102 0.000 1.040 41 T CA 1.194 63.352 62.100 0.096 0.000 1.147 41 T CB -0.452 68.614 68.868 0.330 0.000 0.865 41 T HN 0.581 nan 8.240 nan 0.000 0.426 42 W N 2.514 123.572 121.300 -0.404 0.000 2.318 42 W HA -0.211 4.448 4.660 -0.001 0.000 0.313 42 W C 1.698 178.049 176.519 -0.279 0.000 1.221 42 W CA 1.265 58.283 57.345 -0.545 0.000 1.266 42 W CB -0.420 28.774 29.460 -0.442 0.000 1.150 42 W HN 0.239 nan 8.180 nan 0.000 0.496 43 N N 0.695 119.365 118.700 -0.049 0.000 2.289 43 N HA -0.202 4.538 4.740 -0.001 0.000 0.184 43 N C 1.218 176.628 175.510 -0.165 0.000 1.016 43 N CA 1.763 54.754 53.050 -0.098 0.000 0.872 43 N CB -0.869 37.617 38.487 -0.001 0.000 0.973 43 N HN 0.343 nan 8.380 nan 0.000 0.433 44 N N -0.276 118.331 118.700 -0.154 0.000 2.405 44 N HA 0.102 4.842 4.740 -0.001 0.000 0.175 44 N C -0.042 175.354 175.510 -0.190 0.000 1.051 44 N CA -0.009 52.962 53.050 -0.131 0.000 0.899 44 N CB 0.183 38.634 38.487 -0.060 0.000 1.000 44 N HN 0.059 nan 8.380 nan 0.000 0.451 45 M N 1.607 121.019 119.600 -0.313 0.000 2.252 45 M HA 0.001 4.481 4.480 -0.001 0.000 0.348 45 M C 0.103 176.201 176.300 -0.336 0.000 1.334 45 M CA 0.573 55.656 55.300 -0.361 0.000 1.071 45 M CB 0.542 32.780 32.600 -0.603 0.000 1.763 45 M HN 0.165 nan 8.290 nan 0.000 0.452 46 E N 2.225 122.292 120.200 -0.222 0.000 2.392 46 E HA 0.041 4.391 4.350 -0.001 0.000 0.259 46 E C 0.645 177.128 176.600 -0.195 0.000 1.108 46 E CA -0.668 55.628 56.400 -0.175 0.000 0.916 46 E CB 0.758 30.394 29.700 -0.107 0.000 0.989 46 E HN 0.419 nan 8.360 nan 0.000 0.432 47 K N 1.942 122.250 120.400 -0.152 0.000 2.113 47 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 47 K C 1.835 178.382 176.600 -0.088 0.000 1.047 47 K CA 1.724 57.937 56.287 -0.124 0.000 0.928 47 K CB -0.388 32.064 32.500 -0.081 0.000 0.716 47 K HN 0.527 nan 8.250 nan 0.000 0.446 48 K N 0.930 121.288 120.400 -0.071 0.000 2.147 48 K HA -0.145 4.175 4.320 -0.001 0.000 0.205 48 K C 1.630 178.208 176.600 -0.036 0.000 1.049 48 K CA 1.561 57.821 56.287 -0.046 0.000 0.936 48 K CB -0.173 32.306 32.500 -0.036 0.000 0.722 48 K HN 0.217 nan 8.250 nan 0.000 0.446 49 E N 1.111 121.280 120.200 -0.052 0.000 2.158 49 E HA -0.051 4.299 4.350 -0.001 0.000 0.191 49 E C 1.740 178.371 176.600 0.051 0.000 0.982 49 E CA 0.758 57.154 56.400 -0.007 0.000 0.823 49 E CB 0.110 29.778 29.700 -0.052 0.000 0.766 49 E HN 0.360 nan 8.360 nan 0.000 0.468 50 K N 0.624 120.983 120.400 -0.067 0.000 2.296 50 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 50 K C 2.078 178.775 176.600 0.162 0.000 1.048 50 K CA 0.143 56.444 56.287 0.023 0.000 0.966 50 K CB 0.016 32.346 32.500 -0.283 0.000 0.754 50 K HN 0.018 nan 8.250 nan 0.000 0.466 51 L N 2.295 123.542 121.223 0.040 0.000 2.013 51 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 51 L C 2.259 179.114 176.870 -0.024 0.000 1.073 51 L CA 1.791 56.640 54.840 0.016 0.000 0.753 51 L CB -0.526 41.522 42.059 -0.018 0.000 0.890 51 L HN 0.237 nan 8.230 nan 0.000 0.432 52 M N -2.780 116.726 119.600 -0.156 0.000 2.202 52 M HA -0.217 4.263 4.480 -0.001 0.000 0.262 52 M C 2.078 178.165 176.300 -0.356 0.000 1.063 52 M CA 2.208 57.299 55.300 -0.350 0.000 1.097 52 M CB -1.215 31.030 32.600 -0.592 0.000 1.382 52 M HN 0.272 nan 8.290 nan 0.000 0.413 53 W N 1.198 122.602 121.300 0.174 0.000 2.453 53 W HA 0.154 4.814 4.660 -0.000 0.000 0.289 53 W C 2.167 178.792 176.519 0.178 0.000 1.215 53 W CA 0.151 57.632 57.345 0.226 0.000 1.297 53 W CB -0.387 29.317 29.460 0.406 0.000 1.113 53 W HN 0.135 nan 8.180 nan 0.000 0.551 54 I N 0.982 121.747 120.570 0.324 0.000 2.163 54 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 54 I C 2.269 178.460 176.117 0.124 0.000 1.085 54 I CA 1.551 62.973 61.300 0.203 0.000 1.347 54 I CB -0.536 37.552 38.000 0.146 0.000 1.044 54 I HN -0.024 nan 8.210 nan 0.000 0.408 55 K N 0.842 121.285 120.400 0.071 0.000 2.026 55 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 55 K C 2.138 178.767 176.600 0.048 0.000 1.048 55 K CA 1.425 57.732 56.287 0.034 0.000 0.929 55 K CB -0.166 32.325 32.500 -0.015 0.000 0.713 55 K HN 0.276 nan 8.250 nan 0.000 0.439 56 K N 0.509 120.947 120.400 0.062 0.000 2.063 56 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 56 K C 2.242 178.910 176.600 0.114 0.000 1.048 56 K CA 1.311 57.653 56.287 0.093 0.000 0.928 56 K CB -0.174 32.417 32.500 0.151 0.000 0.713 56 K HN 0.144 nan 8.250 nan 0.000 0.442 57 A N 1.560 124.464 122.820 0.139 0.000 1.902 57 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 57 A C 2.391 180.021 177.584 0.077 0.000 1.181 57 A CA 1.801 53.902 52.037 0.107 0.000 0.623 57 A CB -0.689 18.383 19.000 0.120 0.000 0.818 57 A HN 0.334 nan 8.150 nan 0.000 0.443 58 A N -0.132 122.732 122.820 0.074 0.000 1.883 58 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 58 A C 1.980 179.598 177.584 0.056 0.000 1.186 58 A CA 2.245 54.317 52.037 0.059 0.000 0.624 58 A CB -0.512 18.518 19.000 0.050 0.000 0.822 58 A HN 0.549 nan 8.150 nan 0.000 0.444 59 E N 0.243 120.476 120.200 0.054 0.000 2.150 59 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 59 E C 1.496 178.133 176.600 0.061 0.000 0.985 59 E CA 1.597 58.027 56.400 0.051 0.000 0.814 59 E CB -0.337 29.388 29.700 0.042 0.000 0.752 59 E HN 0.548 nan 8.360 nan 0.000 0.466 60 D N -0.831 119.608 120.400 0.066 0.000 2.224 60 D HA -0.128 4.512 4.640 -0.001 0.000 0.205 60 D C 1.776 178.129 176.300 0.088 0.000 0.965 60 D CA 0.790 54.832 54.000 0.070 0.000 0.852 60 D CB -0.064 40.769 40.800 0.054 0.000 0.947 60 D HN 0.110 nan 8.370 nan 0.000 0.494 61 Q N 0.680 120.528 119.800 0.080 0.000 2.124 61 Q HA -0.108 4.232 4.340 -0.001 0.000 0.202 61 Q C 1.792 177.876 176.000 0.140 0.000 0.977 61 Q CA 1.581 57.451 55.803 0.112 0.000 0.850 61 Q CB 0.043 28.829 28.738 0.080 0.000 0.901 61 Q HN 0.197 nan 8.270 nan 0.000 0.429 62 K N -0.435 120.022 120.400 0.095 0.000 2.057 62 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 62 K C 2.200 178.847 176.600 0.078 0.000 1.050 62 K CA 1.071 57.403 56.287 0.075 0.000 0.935 62 K CB -0.208 32.322 32.500 0.051 0.000 0.715 62 K HN 0.142 nan 8.250 nan 0.000 0.439 63 R N 0.444 120.997 120.500 0.089 0.000 2.094 63 R HA -0.236 4.104 4.340 -0.001 0.000 0.239 63 R C 2.257 178.633 176.300 0.128 0.000 1.137 63 R CA 1.760 57.914 56.100 0.090 0.000 0.943 63 R CB -0.500 29.853 30.300 0.087 0.000 0.850 63 R HN 0.202 nan 8.270 nan 0.000 0.433 64 Y N 1.851 122.160 120.300 0.015 0.000 2.081 64 Y HA -0.272 4.277 4.550 -0.001 0.000 0.280 64 Y C 1.938 177.844 175.900 0.010 0.000 1.163 64 Y CA 2.359 60.466 58.100 0.012 0.000 1.135 64 Y CB -0.356 38.112 38.460 0.013 0.000 0.970 64 Y HN 0.258 nan 8.280 nan 0.000 0.498 65 E N -0.541 119.669 120.200 0.017 0.000 2.077 65 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 65 E C 2.360 178.913 176.600 -0.078 0.000 0.989 65 E CA 1.273 57.627 56.400 -0.077 0.000 0.800 65 E CB -0.205 29.499 29.700 0.007 0.000 0.746 65 E HN 0.446 nan 8.360 nan 0.000 0.452 66 R N 0.895 121.378 120.500 -0.028 0.000 2.080 66 R HA -0.177 4.162 4.340 -0.001 0.000 0.236 66 R C 2.258 178.530 176.300 -0.047 0.000 1.137 66 R CA 1.574 57.659 56.100 -0.025 0.000 0.943 66 R CB -0.256 30.045 30.300 0.001 0.000 0.846 66 R HN 0.265 nan 8.270 nan 0.000 0.431 67 E N 0.542 120.711 120.200 -0.051 0.000 2.153 67 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 67 E C 2.102 178.633 176.600 -0.114 0.000 0.988 67 E CA 0.839 57.203 56.400 -0.059 0.000 0.811 67 E CB -0.060 29.629 29.700 -0.018 0.000 0.746 67 E HN 0.320 nan 8.360 nan 0.000 0.466 68 L N 1.036 122.134 121.223 -0.209 0.000 2.056 68 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 68 L C 1.692 178.489 176.870 -0.123 0.000 1.078 68 L CA 0.562 55.270 54.840 -0.220 0.000 0.749 68 L CB -0.313 41.538 42.059 -0.346 0.000 0.901 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 S N 0.000 115.642 115.700 -0.096 0.000 2.498 69 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 69 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 69 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517