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 1zt9_1_A DATA FIRST_RESID 5 DATA SEQUENCE SPYSAAMAEQ RHQEWLRFVD LLKNAYQNDL HLPLLNLMLT PDEREALGTR DATA SEQUENCE VRIVEELLRG EMSQRELKNE LGAGIATITR GSNSLKAAPV ELRQWLEEVL DATA SEQUENCE L 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.514 174.600 -0.143 0.000 1.055 5 S CA 0.000 58.164 58.200 -0.059 0.000 1.107 5 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 6 P HA 0.017 nan 4.420 nan 0.000 0.222 6 P C 0.407 177.399 177.300 -0.514 0.000 1.147 6 P CA 1.107 63.919 63.100 -0.480 0.000 0.790 6 P CB -0.350 30.910 31.700 -0.732 0.000 0.780 7 Y N 0.138 120.426 120.300 -0.020 0.000 2.493 7 Y HA 0.143 4.693 4.550 -0.000 0.000 0.275 7 Y C 1.630 177.522 175.900 -0.014 0.000 1.183 7 Y CA -0.610 57.480 58.100 -0.017 0.000 1.258 7 Y CB -0.866 37.587 38.460 -0.012 0.000 1.108 7 Y HN -0.040 nan 8.280 nan 0.000 0.521 8 S N -0.189 115.534 115.700 0.038 0.000 2.614 8 S HA 0.461 4.931 4.470 -0.000 0.000 0.265 8 S C 1.619 176.229 174.600 0.017 0.000 1.303 8 S CA -0.226 57.992 58.200 0.030 0.000 1.000 8 S CB 1.623 64.826 63.200 0.004 0.000 0.935 8 S HN 0.291 nan 8.310 nan 0.000 0.551 9 A N 1.879 124.713 122.820 0.023 0.000 1.902 9 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 9 A C 2.405 179.992 177.584 0.006 0.000 1.181 9 A CA 1.737 53.788 52.037 0.023 0.000 0.623 9 A CB -1.689 17.330 19.000 0.031 0.000 0.818 9 A HN 1.367 nan 8.150 nan 0.000 0.443 10 A N -0.988 121.831 122.820 -0.001 0.000 1.902 10 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 10 A C 2.169 179.733 177.584 -0.032 0.000 1.181 10 A CA 1.948 53.980 52.037 -0.009 0.000 0.623 10 A CB -0.448 18.548 19.000 -0.007 0.000 0.818 10 A HN 0.421 nan 8.150 nan 0.000 0.443 11 M N -0.581 118.990 119.600 -0.049 0.000 2.254 11 M HA -0.030 4.449 4.480 -0.000 0.000 0.265 11 M C 2.468 178.695 176.300 -0.122 0.000 1.066 11 M CA 1.385 56.638 55.300 -0.079 0.000 1.123 11 M CB -1.389 31.153 32.600 -0.097 0.000 1.388 11 M HN 0.495 nan 8.290 nan 0.000 0.425 12 A N 0.861 123.605 122.820 -0.128 0.000 1.873 12 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 12 A C 1.952 179.286 177.584 -0.417 0.000 1.186 12 A CA 2.030 53.912 52.037 -0.259 0.000 0.616 12 A CB -0.640 18.286 19.000 -0.122 0.000 0.823 12 A HN 0.552 nan 8.150 nan 0.000 0.442 13 E N 0.379 120.500 120.200 -0.132 0.000 2.106 13 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 13 E C 1.862 178.453 176.600 -0.015 0.000 0.984 13 E CA 1.842 58.246 56.400 0.006 0.000 0.806 13 E CB -0.643 29.104 29.700 0.078 0.000 0.750 13 E HN 0.708 nan 8.360 nan 0.000 0.458 14 Q N 0.075 119.848 119.800 -0.045 0.000 2.084 14 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 14 Q C 2.376 178.366 176.000 -0.017 0.000 0.978 14 Q CA 1.617 57.411 55.803 -0.016 0.000 0.844 14 Q CB -0.224 28.500 28.738 -0.022 0.000 0.898 14 Q HN 0.309 nan 8.270 nan 0.000 0.426 15 R N 0.052 120.495 120.500 -0.094 0.000 2.091 15 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 15 R C 1.824 178.150 176.300 0.043 0.000 1.136 15 R CA 1.912 57.970 56.100 -0.070 0.000 0.959 15 R CB -0.165 30.035 30.300 -0.168 0.000 0.856 15 R HN 0.465 nan 8.270 nan 0.000 0.437 16 H N -0.560 118.575 119.070 0.108 0.000 2.321 16 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 16 H C 2.282 177.710 175.328 0.166 0.000 1.087 16 H CA 1.301 57.439 56.048 0.151 0.000 1.319 16 H CB 0.145 29.970 29.762 0.104 0.000 1.379 16 H HN 0.243 nan 8.280 nan 0.000 0.501 17 Q N 0.817 120.747 119.800 0.217 0.000 2.119 17 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 17 Q C 2.062 178.137 176.000 0.125 0.000 0.972 17 Q CA 1.094 56.981 55.803 0.139 0.000 0.847 17 Q CB -0.075 28.718 28.738 0.092 0.000 0.903 17 Q HN 0.655 nan 8.270 nan 0.000 0.433 18 E N 0.090 120.371 120.200 0.134 0.000 2.077 18 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 18 E C 1.683 178.415 176.600 0.218 0.000 0.989 18 E CA 0.717 57.201 56.400 0.139 0.000 0.800 18 E CB -0.259 29.508 29.700 0.112 0.000 0.746 18 E HN 0.475 nan 8.360 nan 0.000 0.452 19 W N 1.517 122.871 121.300 0.090 0.000 2.355 19 W HA -0.186 4.474 4.660 -0.000 0.000 0.309 19 W C 1.570 178.191 176.519 0.170 0.000 1.206 19 W CA 1.018 58.437 57.345 0.122 0.000 1.284 19 W CB -0.129 29.395 29.460 0.106 0.000 1.145 19 W HN 0.057 nan 8.180 nan 0.000 0.502 20 L N 0.752 121.929 121.223 -0.077 0.000 2.201 20 L HA -0.203 4.136 4.340 -0.000 0.000 0.212 20 L C 2.664 179.431 176.870 -0.172 0.000 1.105 20 L CA 1.245 55.958 54.840 -0.213 0.000 0.775 20 L CB -0.868 41.168 42.059 -0.038 0.000 0.913 20 L HN -0.035 nan 8.230 nan 0.000 0.440 21 R N 0.504 120.968 120.500 -0.061 0.000 2.081 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 21 R C 2.187 178.444 176.300 -0.073 0.000 1.131 21 R CA 1.653 57.727 56.100 -0.043 0.000 0.960 21 R CB -0.747 29.563 30.300 0.017 0.000 0.856 21 R HN 0.277 nan 8.270 nan 0.000 0.436 22 F N -0.232 119.593 119.950 -0.209 0.000 2.134 22 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 22 F C 1.769 177.357 175.800 -0.355 0.000 1.097 22 F CA 1.488 59.342 58.000 -0.244 0.000 1.264 22 F CB -0.242 38.627 39.000 -0.217 0.000 1.001 22 F HN -0.131 nan 8.300 nan 0.000 0.479 23 V N 0.363 119.947 119.914 -0.550 0.000 2.343 23 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 23 V C 2.089 177.946 176.094 -0.394 0.000 1.051 23 V CA 2.299 64.262 62.300 -0.562 0.000 1.036 23 V CB -0.725 30.772 31.823 -0.543 0.000 0.654 23 V HN 0.348 nan 8.190 nan 0.000 0.451 24 D N -0.356 119.868 120.400 -0.294 0.000 2.117 24 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 24 D C 1.958 178.133 176.300 -0.207 0.000 0.982 24 D CA 0.893 54.775 54.000 -0.197 0.000 0.828 24 D CB -0.143 40.575 40.800 -0.136 0.000 0.967 24 D HN 0.270 nan 8.370 nan 0.000 0.464 25 L N 0.235 121.303 121.223 -0.259 0.000 2.013 25 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 25 L C 2.182 178.869 176.870 -0.306 0.000 1.073 25 L CA 1.456 56.145 54.840 -0.253 0.000 0.753 25 L CB -0.783 41.129 42.059 -0.245 0.000 0.890 25 L HN 0.162 nan 8.230 nan 0.000 0.432 26 L N -0.450 120.478 121.223 -0.491 0.000 2.156 26 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 26 L C 2.484 179.272 176.870 -0.137 0.000 1.095 26 L CA 1.679 56.268 54.840 -0.418 0.000 0.770 26 L CB -1.052 40.638 42.059 -0.616 0.000 0.914 26 L HN 0.314 nan 8.230 nan 0.000 0.439 27 K N -0.036 120.300 120.400 -0.106 0.000 2.032 27 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 27 K C 1.772 178.380 176.600 0.013 0.000 1.048 27 K CA 1.814 58.099 56.287 -0.003 0.000 0.927 27 K CB -0.363 32.097 32.500 -0.067 0.000 0.712 27 K HN 0.456 nan 8.250 nan 0.000 0.441 28 N N 0.621 119.292 118.700 -0.048 0.000 2.270 28 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 28 N C 1.712 177.210 175.510 -0.019 0.000 1.016 28 N CA 1.061 54.092 53.050 -0.032 0.000 0.870 28 N CB -0.152 38.303 38.487 -0.053 0.000 0.979 28 N HN 0.299 nan 8.380 nan 0.000 0.431 29 A N 0.504 123.287 122.820 -0.061 0.000 1.877 29 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 29 A C 1.856 179.454 177.584 0.024 0.000 1.186 29 A CA 1.046 53.044 52.037 -0.065 0.000 0.620 29 A CB -0.943 17.964 19.000 -0.156 0.000 0.822 29 A HN 0.231 nan 8.150 nan 0.000 0.443 30 Y N 0.374 120.687 120.300 0.021 0.000 2.207 30 Y HA -0.247 4.303 4.550 -0.000 0.000 0.287 30 Y C 2.743 178.640 175.900 -0.004 0.000 1.156 30 Y CA 1.872 59.949 58.100 -0.039 0.000 1.182 30 Y CB -0.457 37.892 38.460 -0.184 0.000 0.979 30 Y HN 0.440 nan 8.280 nan 0.000 0.521 31 Q N -0.523 119.359 119.800 0.137 0.000 2.167 31 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 31 Q C 1.068 177.110 176.000 0.070 0.000 0.970 31 Q CA 1.145 56.992 55.803 0.074 0.000 0.855 31 Q CB -0.118 28.640 28.738 0.033 0.000 0.911 31 Q HN 0.556 nan 8.270 nan 0.000 0.438 32 N N 0.596 119.337 118.700 0.069 0.000 2.235 32 N HA -0.011 4.729 4.740 -0.000 0.000 0.209 32 N C -0.803 174.746 175.510 0.066 0.000 1.122 32 N CA 0.184 53.262 53.050 0.048 0.000 0.845 32 N CB 0.706 39.203 38.487 0.017 0.000 1.004 32 N HN 0.097 nan 8.380 nan 0.000 0.499 33 D N 0.725 121.214 120.400 0.148 0.000 2.751 33 D HA -0.179 4.461 4.640 -0.000 0.000 0.233 33 D C 0.460 176.744 176.300 -0.026 0.000 1.149 33 D CA 0.528 54.634 54.000 0.177 0.000 0.682 33 D CB -1.168 39.703 40.800 0.118 0.000 1.068 33 D HN 0.398 nan 8.370 nan 0.000 0.429 34 L N 0.304 121.515 121.223 -0.019 0.000 2.857 34 L HA 0.051 4.391 4.340 -0.000 0.000 0.249 34 L C 2.333 179.092 176.870 -0.186 0.000 1.172 34 L CA -0.503 54.265 54.840 -0.119 0.000 0.980 34 L CB 0.074 42.094 42.059 -0.066 0.000 1.299 34 L HN 0.253 nan 8.230 nan 0.000 0.535 35 H N -0.377 118.555 119.070 -0.229 0.000 2.353 35 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 35 H C 1.958 177.143 175.328 -0.239 0.000 1.090 35 H CA 1.234 57.034 56.048 -0.413 0.000 1.327 35 H CB -0.500 28.711 29.762 -0.919 0.000 1.383 35 H HN 0.328 nan 8.280 nan 0.000 0.508 36 L N 0.955 121.889 121.223 -0.482 0.000 1.994 36 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 36 L C -0.157 176.635 176.870 -0.131 0.000 1.071 36 L CA 1.227 55.933 54.840 -0.224 0.000 0.745 36 L CB -1.491 40.435 42.059 -0.222 0.000 0.892 36 L HN 0.300 nan 8.230 nan 0.000 0.431 37 P HA -0.204 nan 4.420 nan 0.000 0.216 37 P C 1.755 179.023 177.300 -0.054 0.000 1.150 37 P CA 1.214 64.266 63.100 -0.080 0.000 0.837 37 P CB 0.015 31.666 31.700 -0.082 0.000 0.786 38 L N -0.937 120.244 121.223 -0.070 0.000 2.056 38 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 38 L C 2.207 179.087 176.870 0.017 0.000 1.078 38 L CA 1.760 56.579 54.840 -0.035 0.000 0.749 38 L CB -1.340 40.674 42.059 -0.074 0.000 0.901 38 L HN -0.151 nan 8.230 nan 0.000 0.433 39 L N -0.434 120.795 121.223 0.009 0.000 2.217 39 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 39 L C 2.171 179.073 176.870 0.053 0.000 1.107 39 L CA 0.480 55.361 54.840 0.067 0.000 0.783 39 L CB -0.713 41.386 42.059 0.068 0.000 0.919 39 L HN 0.343 nan 8.230 nan 0.000 0.442 40 N N 0.218 118.931 118.700 0.021 0.000 2.188 40 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 40 N C 1.773 177.297 175.510 0.022 0.000 1.018 40 N CA 1.090 54.150 53.050 0.017 0.000 0.858 40 N CB -0.197 38.289 38.487 -0.001 0.000 0.989 40 N HN 0.184 nan 8.380 nan 0.000 0.426 41 L N 0.488 121.725 121.223 0.024 0.000 2.027 41 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 41 L C 1.889 178.786 176.870 0.046 0.000 1.074 41 L CA 1.535 56.392 54.840 0.029 0.000 0.745 41 L CB -0.399 41.675 42.059 0.025 0.000 0.898 41 L HN 0.031 nan 8.230 nan 0.000 0.433 42 M N -0.892 118.754 119.600 0.076 0.000 2.447 42 M HA 0.143 4.623 4.480 -0.000 0.000 0.264 42 M C 0.518 176.852 176.300 0.057 0.000 1.095 42 M CA 0.678 56.037 55.300 0.098 0.000 1.125 42 M CB -0.501 32.232 32.600 0.223 0.000 1.389 42 M HN 0.107 nan 8.290 nan 0.000 0.459 43 L N 0.025 121.282 121.223 0.056 0.000 2.333 43 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 43 L C 0.566 177.453 176.870 0.027 0.000 1.010 43 L CA -0.794 54.068 54.840 0.038 0.000 0.818 43 L CB 2.004 44.097 42.059 0.057 0.000 1.306 43 L HN 0.104 nan 8.230 nan 0.000 0.430 44 T N -2.435 112.130 114.554 0.018 0.000 2.874 44 T HA 0.282 4.632 4.350 -0.000 0.000 0.281 44 T C -2.059 172.652 174.700 0.019 0.000 0.994 44 T CA -1.696 60.413 62.100 0.015 0.000 1.015 44 T CB 1.377 70.250 68.868 0.008 0.000 1.028 44 T HN 0.309 nan 8.240 nan 0.000 0.523 45 P HA -0.135 nan 4.420 nan 0.000 0.215 45 P C 1.420 178.731 177.300 0.018 0.000 1.153 45 P CA 1.248 64.358 63.100 0.018 0.000 0.853 45 P CB -0.035 31.673 31.700 0.013 0.000 0.788 46 D N -0.094 120.315 120.400 0.014 0.000 2.178 46 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 46 D C 1.496 177.805 176.300 0.015 0.000 0.974 46 D CA 1.035 55.043 54.000 0.013 0.000 0.841 46 D CB -0.628 40.177 40.800 0.008 0.000 0.953 46 D HN 0.242 nan 8.370 nan 0.000 0.478 47 E N 0.655 120.865 120.200 0.016 0.000 2.072 47 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 47 E C 2.437 179.057 176.600 0.032 0.000 0.985 47 E CA 0.689 57.100 56.400 0.019 0.000 0.801 47 E CB 0.031 29.741 29.700 0.016 0.000 0.750 47 E HN 0.251 nan 8.360 nan 0.000 0.452 48 R N 0.675 121.198 120.500 0.037 0.000 2.096 48 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 48 R C 2.372 178.697 176.300 0.042 0.000 1.127 48 R CA 1.299 57.427 56.100 0.048 0.000 0.968 48 R CB -0.181 30.146 30.300 0.046 0.000 0.861 48 R HN 0.243 nan 8.270 nan 0.000 0.440 49 E N 0.730 120.948 120.200 0.031 0.000 2.077 49 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 49 E C 1.916 178.532 176.600 0.027 0.000 0.989 49 E CA 1.152 57.568 56.400 0.027 0.000 0.800 49 E CB -0.017 29.695 29.700 0.020 0.000 0.746 49 E HN 0.351 nan 8.360 nan 0.000 0.452 50 A N 0.909 123.744 122.820 0.025 0.000 1.933 50 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 50 A C 2.174 179.776 177.584 0.031 0.000 1.175 50 A CA 1.108 53.159 52.037 0.023 0.000 0.628 50 A CB -0.574 18.436 19.000 0.017 0.000 0.814 50 A HN 0.309 nan 8.150 nan 0.000 0.444 51 L N -0.858 120.390 121.223 0.042 0.000 2.093 51 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 51 L C 2.810 179.712 176.870 0.054 0.000 1.085 51 L CA 0.952 55.825 54.840 0.056 0.000 0.755 51 L CB -0.679 41.425 42.059 0.076 0.000 0.904 51 L HN 0.478 nan 8.230 nan 0.000 0.435 52 G N -0.986 107.843 108.800 0.048 0.000 2.422 52 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.218 52 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.218 52 G C 1.601 176.521 174.900 0.033 0.000 1.146 52 G CA 1.283 46.409 45.100 0.043 0.000 0.769 52 G HN 0.260 nan 8.290 nan 0.000 0.547 53 T N 0.346 114.917 114.554 0.028 0.000 2.812 53 T HA -0.016 4.334 4.350 -0.000 0.000 0.264 53 T C 2.511 177.225 174.700 0.022 0.000 1.042 53 T CA 0.796 62.908 62.100 0.022 0.000 1.140 53 T CB -0.092 68.787 68.868 0.018 0.000 0.870 53 T HN 0.230 nan 8.240 nan 0.000 0.445 54 R N 0.491 121.007 120.500 0.027 0.000 2.105 54 R HA -0.043 4.297 4.340 -0.000 0.000 0.239 54 R C 2.431 178.750 176.300 0.030 0.000 1.135 54 R CA 0.860 56.977 56.100 0.028 0.000 0.967 54 R CB -0.683 29.637 30.300 0.033 0.000 0.861 54 R HN 0.225 nan 8.270 nan 0.000 0.442 55 V N 1.081 121.016 119.914 0.035 0.000 2.287 55 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 55 V C 2.282 178.386 176.094 0.016 0.000 1.053 55 V CA 1.829 64.148 62.300 0.031 0.000 1.027 55 V CB -0.453 31.392 31.823 0.036 0.000 0.646 55 V HN 0.332 nan 8.190 nan 0.000 0.447 56 R N -0.470 120.039 120.500 0.014 0.000 2.096 56 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 56 R C 2.231 178.535 176.300 0.006 0.000 1.127 56 R CA 1.509 57.613 56.100 0.007 0.000 0.968 56 R CB -0.414 29.890 30.300 0.008 0.000 0.861 56 R HN 0.456 nan 8.270 nan 0.000 0.440 57 I N 0.231 120.807 120.570 0.010 0.000 2.179 57 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 57 I C 2.286 178.408 176.117 0.008 0.000 1.088 57 I CA 1.210 62.515 61.300 0.009 0.000 1.357 57 I CB -0.300 37.707 38.000 0.011 0.000 1.051 57 I HN -0.036 nan 8.210 nan 0.000 0.409 58 V N 0.752 120.673 119.914 0.012 0.000 2.295 58 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 58 V C 2.505 178.600 176.094 0.002 0.000 1.049 58 V CA 2.089 64.397 62.300 0.013 0.000 1.024 58 V CB -0.683 31.154 31.823 0.023 0.000 0.648 58 V HN 0.497 nan 8.190 nan 0.000 0.447 59 E N 0.042 120.239 120.200 -0.005 0.000 2.049 59 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 59 E C 2.191 178.783 176.600 -0.013 0.000 1.007 59 E CA 1.714 58.103 56.400 -0.017 0.000 0.809 59 E CB -0.048 29.640 29.700 -0.020 0.000 0.749 59 E HN 0.566 nan 8.360 nan 0.000 0.450 60 E N 0.324 120.519 120.200 -0.007 0.000 2.152 60 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 60 E C 2.328 178.925 176.600 -0.004 0.000 0.983 60 E CA 0.434 56.831 56.400 -0.006 0.000 0.818 60 E CB -0.115 29.584 29.700 -0.003 0.000 0.758 60 E HN 0.403 nan 8.360 nan 0.000 0.467 61 L N 0.286 121.508 121.223 -0.001 0.000 2.056 61 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 61 L C 2.507 179.377 176.870 -0.001 0.000 1.078 61 L CA 0.807 55.647 54.840 0.001 0.000 0.749 61 L CB -0.364 41.698 42.059 0.005 0.000 0.901 61 L HN 0.097 nan 8.230 nan 0.000 0.433 62 L N -0.691 120.530 121.223 -0.003 0.000 2.109 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 62 L C 2.799 179.663 176.870 -0.010 0.000 1.086 62 L CA 0.887 55.723 54.840 -0.006 0.000 0.760 62 L CB -0.424 41.628 42.059 -0.011 0.000 0.910 62 L HN 0.239 nan 8.230 nan 0.000 0.437 63 R N 0.466 120.959 120.500 -0.012 0.000 2.096 63 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 63 R C 1.486 177.781 176.300 -0.009 0.000 1.127 63 R CA 1.206 57.297 56.100 -0.013 0.000 0.968 63 R CB -0.171 30.121 30.300 -0.015 0.000 0.861 63 R HN 0.424 nan 8.270 nan 0.000 0.440 64 G N 0.449 109.245 108.800 -0.006 0.000 2.162 64 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 64 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 64 G C 0.550 175.448 174.900 -0.004 0.000 0.976 64 G CA 0.771 45.869 45.100 -0.004 0.000 0.655 64 G HN 0.640 nan 8.290 nan 0.000 0.533 65 E N -0.383 119.814 120.200 -0.005 0.000 2.075 65 E HA 0.191 4.541 4.350 -0.000 0.000 0.190 65 E C 1.502 178.100 176.600 -0.003 0.000 0.969 65 E CA -0.047 56.351 56.400 -0.004 0.000 0.815 65 E CB -0.004 29.693 29.700 -0.006 0.000 0.776 65 E HN 0.580 nan 8.360 nan 0.000 0.457 66 M N 2.554 122.152 119.600 -0.003 0.000 2.233 66 M HA 0.110 4.590 4.480 -0.000 0.000 0.350 66 M C 0.436 176.736 176.300 -0.001 0.000 1.176 66 M CA -0.444 54.855 55.300 -0.002 0.000 1.150 66 M CB 1.507 34.106 32.600 -0.002 0.000 1.530 66 M HN 0.093 nan 8.290 nan 0.000 0.459 67 S N 1.864 117.564 115.700 -0.001 0.000 2.614 67 S HA 0.123 4.593 4.470 -0.000 0.000 0.265 67 S C 0.679 175.279 174.600 0.000 0.000 1.303 67 S CA -0.607 57.593 58.200 -0.000 0.000 1.000 67 S CB 0.968 64.168 63.200 -0.000 0.000 0.935 67 S HN 0.804 nan 8.310 nan 0.000 0.551 68 Q N 0.258 120.058 119.800 0.001 0.000 2.170 68 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 68 Q C 2.311 178.312 176.000 0.001 0.000 0.976 68 Q CA 1.435 57.239 55.803 0.001 0.000 0.858 68 Q CB -0.215 28.524 28.738 0.002 0.000 0.907 68 Q HN 0.797 nan 8.270 nan 0.000 0.433 69 R N 1.131 121.632 120.500 0.001 0.000 2.075 69 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 69 R C 1.815 178.116 176.300 0.001 0.000 1.126 69 R CA 1.287 57.388 56.100 0.001 0.000 0.963 69 R CB 0.133 30.433 30.300 0.001 0.000 0.858 69 R HN 0.237 nan 8.270 nan 0.000 0.435 70 E N 0.115 120.316 120.200 0.001 0.000 2.077 70 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 70 E C 1.864 178.465 176.600 0.001 0.000 0.989 70 E CA 1.219 57.620 56.400 0.000 0.000 0.800 70 E CB -0.090 29.610 29.700 -0.000 0.000 0.746 70 E HN 0.188 nan 8.360 nan 0.000 0.452 71 L N 1.873 123.097 121.223 0.001 0.000 2.046 71 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 71 L C 2.281 179.153 176.870 0.002 0.000 1.077 71 L CA 1.970 56.811 54.840 0.002 0.000 0.747 71 L CB -0.428 41.632 42.059 0.002 0.000 0.896 71 L HN -0.036 nan 8.230 nan 0.000 0.432 72 K N -1.081 119.320 120.400 0.002 0.000 2.063 72 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 72 K C 1.764 178.365 176.600 0.002 0.000 1.048 72 K CA 1.935 58.224 56.287 0.003 0.000 0.928 72 K CB -0.354 32.147 32.500 0.002 0.000 0.713 72 K HN 0.330 nan 8.250 nan 0.000 0.442 73 N N 0.757 119.458 118.700 0.002 0.000 2.300 73 N HA -0.135 4.605 4.740 -0.000 0.000 0.179 73 N C 1.689 177.201 175.510 0.002 0.000 1.016 73 N CA 1.350 54.401 53.050 0.002 0.000 0.876 73 N CB -0.117 38.371 38.487 0.001 0.000 0.979 73 N HN 0.414 nan 8.380 nan 0.000 0.432 74 E N 1.137 121.339 120.200 0.002 0.000 2.072 74 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 74 E C 1.586 178.188 176.600 0.003 0.000 0.985 74 E CA 1.023 57.425 56.400 0.002 0.000 0.801 74 E CB -0.207 29.494 29.700 0.002 0.000 0.750 74 E HN 0.312 nan 8.360 nan 0.000 0.452 75 L N -1.096 120.130 121.223 0.004 0.000 2.567 75 L HA 0.309 4.649 4.340 -0.000 0.000 0.225 75 L C 1.407 178.280 176.870 0.005 0.000 1.119 75 L CA 0.263 55.106 54.840 0.005 0.000 0.871 75 L CB -0.049 42.014 42.059 0.006 0.000 1.036 75 L HN 0.420 nan 8.230 nan 0.000 0.459 76 G N 0.892 109.695 108.800 0.004 0.000 2.179 76 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 76 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 76 G C 0.358 175.260 174.900 0.004 0.000 1.010 76 G CA 0.304 45.406 45.100 0.004 0.000 0.736 76 G HN 0.509 nan 8.290 nan 0.000 0.513 77 A N -0.494 122.329 122.820 0.004 0.000 2.271 77 A HA 0.868 5.187 4.320 -0.000 0.000 0.288 77 A C 1.061 178.647 177.584 0.003 0.000 1.094 77 A CA 0.478 52.517 52.037 0.004 0.000 0.828 77 A CB 0.780 19.783 19.000 0.005 0.000 1.091 77 A HN 1.690 nan 8.150 nan 0.000 0.493 78 G N -0.702 108.099 108.800 0.003 0.000 2.476 78 G HA2 0.433 4.393 3.960 -0.000 0.000 0.269 78 G HA3 0.433 4.393 3.960 -0.000 0.000 0.269 78 G C 0.755 175.656 174.900 0.002 0.000 1.195 78 G CA -0.522 44.579 45.100 0.002 0.000 0.843 78 G HN 0.643 nan 8.290 nan 0.000 0.545 79 I N 1.398 121.969 120.570 0.001 0.000 2.194 79 I HA -0.305 3.865 4.170 -0.000 0.000 0.246 79 I C 3.057 179.174 176.117 0.001 0.000 1.093 79 I CA 1.702 63.003 61.300 0.001 0.000 1.355 79 I CB -0.126 37.874 38.000 0.001 0.000 1.046 79 I HN 0.547 nan 8.210 nan 0.000 0.413 80 A N 0.101 122.921 122.820 0.000 0.000 1.972 80 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 80 A C 2.365 179.949 177.584 0.000 0.000 1.169 80 A CA 2.325 54.362 52.037 -0.000 0.000 0.635 80 A CB -0.976 18.023 19.000 -0.001 0.000 0.810 80 A HN 0.392 nan 8.150 nan 0.000 0.446 81 T N 0.574 115.129 114.554 0.001 0.000 2.674 81 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 81 T C 1.787 176.489 174.700 0.003 0.000 1.039 81 T CA 1.534 63.636 62.100 0.002 0.000 1.150 81 T CB -0.294 68.575 68.868 0.003 0.000 0.864 81 T HN 0.324 nan 8.240 nan 0.000 0.427 82 I N 1.659 122.231 120.570 0.003 0.000 2.226 82 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 82 I C 2.621 178.740 176.117 0.004 0.000 1.100 82 I CA 1.485 62.788 61.300 0.004 0.000 1.374 82 I CB -1.941 36.061 38.000 0.003 0.000 1.057 82 I HN 0.255 nan 8.210 nan 0.000 0.413 83 T N 0.602 115.158 114.554 0.002 0.000 2.746 83 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 83 T C 2.140 176.842 174.700 0.002 0.000 1.039 83 T CA 1.245 63.346 62.100 0.002 0.000 1.142 83 T CB -0.152 68.716 68.868 0.001 0.000 0.866 83 T HN 0.257 nan 8.240 nan 0.000 0.444 84 R N 0.293 120.794 120.500 0.001 0.000 2.081 84 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 84 R C 2.838 179.140 176.300 0.003 0.000 1.131 84 R CA 1.372 57.472 56.100 0.000 0.000 0.960 84 R CB -0.737 29.562 30.300 -0.002 0.000 0.856 84 R HN 0.445 nan 8.270 nan 0.000 0.436 85 G N -0.446 108.357 108.800 0.005 0.000 2.446 85 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 85 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 85 G C 1.426 176.333 174.900 0.010 0.000 1.168 85 G CA 1.058 46.164 45.100 0.010 0.000 0.771 85 G HN 0.355 nan 8.290 nan 0.000 0.551 86 S N 0.701 116.406 115.700 0.008 0.000 2.368 86 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 86 S C 2.397 177.002 174.600 0.008 0.000 1.030 86 S CA 1.699 59.904 58.200 0.008 0.000 0.999 86 S CB -0.384 62.820 63.200 0.006 0.000 0.844 86 S HN 0.411 nan 8.310 nan 0.000 0.459 87 N N 1.081 119.784 118.700 0.006 0.000 2.084 87 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 87 N C 1.978 177.492 175.510 0.007 0.000 1.030 87 N CA 1.385 54.438 53.050 0.005 0.000 0.849 87 N CB -1.029 37.459 38.487 0.002 0.000 1.012 87 N HN 0.383 nan 8.380 nan 0.000 0.423 88 S N 0.348 116.053 115.700 0.008 0.000 2.368 88 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 88 S C 1.789 176.400 174.600 0.019 0.000 1.029 88 S CA 0.433 58.640 58.200 0.011 0.000 0.988 88 S CB -0.268 62.938 63.200 0.011 0.000 0.838 88 S HN 0.197 nan 8.310 nan 0.000 0.462 89 L N 1.701 122.937 121.223 0.020 0.000 2.093 89 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 89 L C 2.066 178.949 176.870 0.023 0.000 1.085 89 L CA 1.811 56.666 54.840 0.026 0.000 0.755 89 L CB -0.611 41.462 42.059 0.023 0.000 0.904 89 L HN 0.174 nan 8.230 nan 0.000 0.435 90 K N -0.763 119.647 120.400 0.017 0.000 2.097 90 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 90 K C 1.926 178.535 176.600 0.015 0.000 1.049 90 K CA 1.262 57.558 56.287 0.014 0.000 0.933 90 K CB -0.270 32.236 32.500 0.010 0.000 0.717 90 K HN 0.447 nan 8.250 nan 0.000 0.442 91 A N 1.097 123.926 122.820 0.015 0.000 2.123 91 A HA 0.224 4.544 4.320 -0.000 0.000 0.214 91 A C 0.974 178.570 177.584 0.019 0.000 1.152 91 A CA 0.332 52.378 52.037 0.014 0.000 0.728 91 A CB -0.141 18.865 19.000 0.010 0.000 0.814 91 A HN 0.277 nan 8.150 nan 0.000 0.464 92 A N 1.237 124.072 122.820 0.026 0.000 2.483 92 A HA 0.499 4.818 4.320 -0.000 0.000 0.238 92 A C -2.063 175.541 177.584 0.034 0.000 1.070 92 A CA -0.970 51.088 52.037 0.035 0.000 0.770 92 A CB -0.393 18.636 19.000 0.048 0.000 1.008 92 A HN 0.292 nan 8.150 nan 0.000 0.497 93 P HA 0.152 nan 4.420 nan 0.000 0.272 93 P C 1.012 178.335 177.300 0.038 0.000 1.223 93 P CA -0.422 62.696 63.100 0.029 0.000 0.784 93 P CB 0.510 32.224 31.700 0.022 0.000 0.923 94 V N 1.675 121.608 119.914 0.033 0.000 2.392 94 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 94 V C 2.450 178.576 176.094 0.054 0.000 1.059 94 V CA 2.232 64.555 62.300 0.039 0.000 1.051 94 V CB -1.091 30.749 31.823 0.029 0.000 0.658 94 V HN 0.699 nan 8.190 nan 0.000 0.455 95 E N 0.274 120.501 120.200 0.045 0.000 2.110 95 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 95 E C 2.246 178.904 176.600 0.097 0.000 0.988 95 E CA 1.584 58.016 56.400 0.052 0.000 0.804 95 E CB -0.567 29.142 29.700 0.013 0.000 0.745 95 E HN 0.514 nan 8.360 nan 0.000 0.458 96 L N 1.405 122.684 121.223 0.093 0.000 2.027 96 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 96 L C 2.765 179.766 176.870 0.218 0.000 1.074 96 L CA 1.677 56.615 54.840 0.163 0.000 0.745 96 L CB -0.465 41.664 42.059 0.117 0.000 0.898 96 L HN -0.016 nan 8.230 nan 0.000 0.433 97 R N -0.835 119.745 120.500 0.133 0.000 2.075 97 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 97 R C 2.268 178.627 176.300 0.099 0.000 1.126 97 R CA 1.843 58.004 56.100 0.102 0.000 0.963 97 R CB -0.212 30.126 30.300 0.065 0.000 0.858 97 R HN 0.566 nan 8.270 nan 0.000 0.435 98 Q N -1.021 118.843 119.800 0.108 0.000 2.096 98 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 98 Q C 1.719 177.804 176.000 0.141 0.000 0.982 98 Q CA 2.006 57.869 55.803 0.100 0.000 0.850 98 Q CB -0.298 28.497 28.738 0.094 0.000 0.901 98 Q HN 0.447 nan 8.270 nan 0.000 0.422 99 W N 1.011 122.310 121.300 -0.001 0.000 2.381 99 W HA -0.120 4.540 4.660 -0.000 0.000 0.301 99 W C 1.509 178.026 176.519 -0.003 0.000 1.205 99 W CA 1.076 58.419 57.345 -0.004 0.000 1.285 99 W CB -0.219 29.238 29.460 -0.005 0.000 1.133 99 W HN 0.026 nan 8.180 nan 0.000 0.521 100 L N 0.443 121.673 121.223 0.011 0.000 2.083 100 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 100 L C 2.383 179.141 176.870 -0.186 0.000 1.083 100 L CA 1.752 56.484 54.840 -0.180 0.000 0.752 100 L CB -0.800 41.268 42.059 0.014 0.000 0.899 100 L HN 0.037 nan 8.230 nan 0.000 0.433 101 E N -0.041 120.105 120.200 -0.090 0.000 2.110 101 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 101 E C 2.016 178.543 176.600 -0.122 0.000 0.988 101 E CA 1.304 57.656 56.400 -0.080 0.000 0.804 101 E CB 0.015 29.697 29.700 -0.030 0.000 0.745 101 E HN 0.571 nan 8.360 nan 0.000 0.458 102 E N 0.192 120.294 120.200 -0.163 0.000 2.028 102 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 102 E C 2.343 178.788 176.600 -0.259 0.000 0.988 102 E CA 1.666 57.959 56.400 -0.178 0.000 0.799 102 E CB -0.044 29.561 29.700 -0.157 0.000 0.755 102 E HN 0.261 nan 8.360 nan 0.000 0.447 103 V N -1.291 118.350 119.914 -0.455 0.000 3.052 103 V HA 0.043 4.163 4.120 -0.000 0.000 0.254 103 V C 1.893 177.798 176.094 -0.314 0.000 1.100 103 V CA 0.820 62.841 62.300 -0.465 0.000 1.112 103 V CB -0.281 31.048 31.823 -0.822 0.000 0.738 103 V HN 0.147 nan 8.190 nan 0.000 0.469 104 L N -0.623 120.436 121.223 -0.274 0.000 2.354 104 L HA 0.278 4.618 4.340 -0.000 0.000 0.212 104 L C 0.996 177.799 176.870 -0.112 0.000 1.091 104 L CA 0.340 55.079 54.840 -0.169 0.000 0.828 104 L CB 0.245 42.222 42.059 -0.138 0.000 0.973 104 L HN 0.291 nan 8.230 nan 0.000 0.461 105 L N 0.000 121.156 121.223 -0.111 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.795 54.840 -0.074 0.000 0.813 105 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502