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 3l3c_1_C DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.073 176.300 -0.379 0.000 0.893 7 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.413 nan 4.420 nan 0.000 0.272 8 P C -0.919 176.034 177.300 -0.578 0.000 1.223 8 P CA -0.519 61.880 63.100 -1.169 0.000 0.784 8 P CB 0.698 31.980 31.700 -0.697 0.000 0.923 9 N N -0.111 118.340 118.700 -0.415 0.000 2.396 9 N HA 0.118 4.858 4.740 -0.000 0.000 0.275 9 N C 0.416 175.984 175.510 0.097 0.000 1.218 9 N CA -0.359 52.689 53.050 -0.003 0.000 0.812 9 N CB 0.930 39.515 38.487 0.163 0.000 1.592 9 N HN 0.307 nan 8.380 nan 0.000 0.480 10 H N -0.060 119.076 119.070 0.111 0.000 2.423 10 H HA 0.053 4.609 4.556 -0.000 0.000 0.297 10 H C 0.143 175.600 175.328 0.216 0.000 1.075 10 H CA 1.260 57.400 56.048 0.153 0.000 1.342 10 H CB 0.160 29.990 29.762 0.112 0.000 1.395 10 H HN 0.318 nan 8.280 nan 0.000 0.530 11 T N 3.553 118.303 114.554 0.327 0.000 2.829 11 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 11 T C 0.330 175.200 174.700 0.283 0.000 0.990 11 T CA -0.833 61.433 62.100 0.276 0.000 1.028 11 T CB 1.476 70.503 68.868 0.266 0.000 0.951 11 T HN 0.172 nan 8.240 nan 0.000 0.460 12 I N 1.139 121.822 120.570 0.190 0.000 2.359 12 I HA 0.448 4.618 4.170 -0.000 0.000 0.294 12 I C -0.916 175.203 176.117 0.003 0.000 0.987 12 I CA -1.235 60.118 61.300 0.087 0.000 1.225 12 I CB 0.827 38.816 38.000 -0.018 0.000 1.366 12 I HN 0.627 nan 8.210 nan 0.000 0.466 13 Y N 7.525 127.742 120.300 -0.139 0.000 2.504 13 Y HA 0.575 5.125 4.550 -0.000 0.000 0.351 13 Y C -0.584 175.124 175.900 -0.320 0.000 0.988 13 Y CA -0.710 57.171 58.100 -0.365 0.000 1.239 13 Y CB 0.443 38.739 38.460 -0.273 0.000 1.128 13 Y HN 0.528 nan 8.280 nan 0.000 0.525 14 I N 8.153 128.243 120.570 -0.800 0.000 2.353 14 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 14 I C -0.193 175.402 176.117 -0.871 0.000 0.992 14 I CA -0.512 60.390 61.300 -0.663 0.000 1.268 14 I CB 0.920 38.660 38.000 -0.434 0.000 1.387 14 I HN 0.699 nan 8.210 nan 0.000 0.478 15 N N 4.347 122.653 118.700 -0.657 0.000 3.283 15 N HA 0.278 5.017 4.740 -0.000 0.000 0.338 15 N C -0.094 175.313 175.510 -0.173 0.000 1.517 15 N CA -0.790 51.998 53.050 -0.437 0.000 0.733 15 N CB 0.551 38.784 38.487 -0.423 0.000 1.797 15 N HN 0.537 nan 8.380 nan 0.000 0.637 16 N N -1.097 117.554 118.700 -0.081 0.000 2.735 16 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 16 N C -1.339 174.191 175.510 0.034 0.000 1.083 16 N CA 0.432 53.476 53.050 -0.010 0.000 0.703 16 N CB -1.551 36.936 38.487 0.001 0.000 1.005 16 N HN 0.527 nan 8.380 nan 0.000 0.550 17 L N -0.249 120.994 121.223 0.033 0.000 2.399 17 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 17 L C 1.147 178.067 176.870 0.083 0.000 1.089 17 L CA -0.932 53.978 54.840 0.118 0.000 0.802 17 L CB 0.537 42.666 42.059 0.118 0.000 1.180 17 L HN 0.179 nan 8.230 nan 0.000 0.454 18 N N 1.083 119.842 118.700 0.098 0.000 2.483 18 N HA -0.036 4.704 4.740 -0.000 0.000 0.264 18 N C 0.476 175.958 175.510 -0.047 0.000 1.197 18 N CA 0.415 53.468 53.050 0.005 0.000 0.927 18 N CB 0.945 39.405 38.487 -0.045 0.000 1.065 18 N HN 0.578 nan 8.380 nan 0.000 0.461 19 E N 1.325 121.503 120.200 -0.038 0.000 2.318 19 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 19 E C 0.558 177.121 176.600 -0.062 0.000 0.998 19 E CA 0.385 56.763 56.400 -0.037 0.000 0.859 19 E CB 0.349 30.041 29.700 -0.015 0.000 0.812 19 E HN 0.345 nan 8.360 nan 0.000 0.492 20 K N 0.450 120.800 120.400 -0.082 0.000 2.569 20 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 20 K C 0.051 176.571 176.600 -0.135 0.000 1.026 20 K CA 0.189 56.424 56.287 -0.087 0.000 1.093 20 K CB -0.507 31.950 32.500 -0.070 0.000 0.849 20 K HN 0.047 nan 8.250 nan 0.000 0.509 21 I N 1.193 121.650 120.570 -0.188 0.000 2.412 21 I HA 0.225 4.395 4.170 -0.000 0.000 0.296 21 I C 0.235 176.272 176.117 -0.134 0.000 0.987 21 I CA -0.766 60.385 61.300 -0.247 0.000 1.180 21 I CB 1.677 39.353 38.000 -0.541 0.000 1.340 21 I HN -0.075 nan 8.210 nan 0.000 0.455 22 K N 4.855 125.199 120.400 -0.094 0.000 2.414 22 K HA 0.026 4.346 4.320 -0.000 0.000 0.272 22 K C 1.174 177.762 176.600 -0.020 0.000 0.993 22 K CA -0.139 56.123 56.287 -0.042 0.000 0.964 22 K CB 0.677 33.163 32.500 -0.024 0.000 0.925 22 K HN 0.499 nan 8.250 nan 0.000 0.487 23 K N 2.067 122.465 120.400 -0.003 0.000 2.044 23 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 23 K C 1.165 177.782 176.600 0.028 0.000 1.049 23 K CA 2.316 58.612 56.287 0.015 0.000 0.927 23 K CB -0.013 32.497 32.500 0.016 0.000 0.713 23 K HN 0.564 nan 8.250 nan 0.000 0.443 24 D N 0.225 120.639 120.400 0.023 0.000 2.097 24 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 24 D C 1.857 178.186 176.300 0.048 0.000 0.984 24 D CA 1.608 55.626 54.000 0.029 0.000 0.826 24 D CB 0.058 40.869 40.800 0.019 0.000 0.973 24 D HN 0.537 nan 8.370 nan 0.000 0.460 25 E N -0.243 119.986 120.200 0.048 0.000 2.204 25 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 25 E C 2.023 178.705 176.600 0.137 0.000 0.989 25 E CA 0.558 57.006 56.400 0.080 0.000 0.824 25 E CB -0.337 29.401 29.700 0.063 0.000 0.756 25 E HN 0.224 nan 8.360 nan 0.000 0.477 26 L N 1.206 122.496 121.223 0.113 0.000 2.093 26 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 26 L C 1.993 178.990 176.870 0.212 0.000 1.085 26 L CA 1.776 56.729 54.840 0.188 0.000 0.755 26 L CB -0.221 41.902 42.059 0.107 0.000 0.904 26 L HN -0.033 nan 8.230 nan 0.000 0.435 27 K N -0.616 119.862 120.400 0.131 0.000 2.097 27 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 27 K C 2.046 178.735 176.600 0.148 0.000 1.049 27 K CA 1.641 57.994 56.287 0.109 0.000 0.933 27 K CB -0.074 32.464 32.500 0.064 0.000 0.717 27 K HN 0.307 nan 8.250 nan 0.000 0.442 28 K N 0.017 120.505 120.400 0.146 0.000 2.116 28 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 28 K C 2.194 178.930 176.600 0.227 0.000 1.052 28 K CA 0.989 57.365 56.287 0.148 0.000 0.952 28 K CB 0.144 32.702 32.500 0.095 0.000 0.729 28 K HN -0.039 nan 8.250 nan 0.000 0.446 29 S N 1.607 117.485 115.700 0.296 0.000 2.383 29 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 29 S C 1.597 176.476 174.600 0.466 0.000 1.026 29 S CA 1.161 59.604 58.200 0.406 0.000 0.981 29 S CB -0.127 63.410 63.200 0.561 0.000 0.818 29 S HN 0.276 nan 8.310 nan 0.000 0.472 30 L N -1.361 120.093 121.223 0.384 0.000 2.700 30 L HA 0.453 4.793 4.340 -0.000 0.000 0.234 30 L C 1.343 178.355 176.870 0.237 0.000 1.156 30 L CA 0.578 55.547 54.840 0.215 0.000 0.946 30 L CB -0.641 41.389 42.059 -0.048 0.000 1.216 30 L HN 0.143 nan 8.230 nan 0.000 0.493 31 H N 0.682 119.838 119.070 0.143 0.000 2.547 31 H HA 0.329 4.885 4.556 -0.000 0.000 0.272 31 H C 1.929 177.333 175.328 0.126 0.000 0.971 31 H CA 0.863 56.977 56.048 0.111 0.000 1.245 31 H CB 0.700 30.498 29.762 0.061 0.000 1.440 31 H HN 0.451 nan 8.280 nan 0.000 0.540 32 A N 0.873 123.845 122.820 0.254 0.000 1.930 32 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 32 A C 2.371 179.999 177.584 0.074 0.000 1.175 32 A CA 1.288 53.427 52.037 0.170 0.000 0.627 32 A CB -0.394 18.704 19.000 0.163 0.000 0.815 32 A HN 0.393 nan 8.150 nan 0.000 0.443 33 I N -3.253 117.351 120.570 0.057 0.000 2.927 33 I HA 0.060 4.230 4.170 -0.000 0.000 0.268 33 I C 1.596 177.614 176.117 -0.165 0.000 1.153 33 I CA 0.495 61.725 61.300 -0.118 0.000 1.459 33 I CB -0.109 37.742 38.000 -0.248 0.000 1.149 33 I HN 0.183 nan 8.210 nan 0.000 0.443 34 F N 1.439 121.388 119.950 -0.002 0.000 2.780 34 F HA -0.053 4.473 4.527 -0.000 0.000 0.299 34 F C 2.643 178.553 175.800 0.183 0.000 1.146 34 F CA 0.701 58.822 58.000 0.201 0.000 1.428 34 F CB -0.243 38.796 39.000 0.065 0.000 1.115 34 F HN 0.064 nan 8.300 nan 0.000 0.583 35 S N 0.280 116.017 115.700 0.061 0.000 2.474 35 S HA -0.208 4.261 4.470 -0.000 0.000 0.235 35 S C 2.074 176.678 174.600 0.007 0.000 0.997 35 S CA 0.676 58.877 58.200 0.001 0.000 0.949 35 S CB -0.600 62.571 63.200 -0.050 0.000 0.766 35 S HN 0.529 nan 8.310 nan 0.000 0.517 36 R N 0.693 121.098 120.500 -0.158 0.000 2.096 36 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 36 R C 1.413 177.478 176.300 -0.391 0.000 1.127 36 R CA 1.782 57.643 56.100 -0.397 0.000 0.968 36 R CB -0.533 29.315 30.300 -0.753 0.000 0.861 36 R HN 0.485 nan 8.270 nan 0.000 0.440 37 F N -0.313 119.631 119.950 -0.010 0.000 2.335 37 F HA 0.373 4.900 4.527 -0.000 0.000 0.296 37 F C 1.418 177.126 175.800 -0.154 0.000 1.091 37 F CA 0.856 58.775 58.000 -0.135 0.000 1.399 37 F CB 0.219 39.049 39.000 -0.283 0.000 1.067 37 F HN 0.316 nan 8.300 nan 0.000 0.520 38 G N -0.938 108.004 108.800 0.236 0.000 2.428 38 G HA2 0.215 4.174 3.960 -0.000 0.000 0.304 38 G HA3 0.215 4.174 3.960 -0.000 0.000 0.304 38 G C -1.756 173.401 174.900 0.428 0.000 1.303 38 G CA -0.970 44.276 45.100 0.243 0.000 0.825 38 G HN -0.108 nan 8.290 nan 0.000 0.484 39 Q N 0.216 120.216 119.800 0.333 0.000 2.296 39 Q HA 0.438 4.778 4.340 -0.000 0.000 0.263 39 Q C -0.298 175.847 176.000 0.242 0.000 1.026 39 Q CA -0.159 55.790 55.803 0.243 0.000 0.912 39 Q CB 0.228 29.067 28.738 0.168 0.000 1.198 39 Q HN 0.363 nan 8.270 nan 0.000 0.407 40 I N 5.602 126.218 120.570 0.077 0.000 2.325 40 I HA 0.003 4.173 4.170 -0.000 0.000 0.291 40 I C 0.846 176.977 176.117 0.025 0.000 1.019 40 I CA -0.267 60.962 61.300 -0.118 0.000 1.302 40 I CB 0.916 38.726 38.000 -0.316 0.000 1.401 40 I HN 0.710 nan 8.210 nan 0.000 0.485 41 L N 3.820 125.044 121.223 0.002 0.000 2.034 41 L HA 0.093 4.433 4.340 -0.000 0.000 0.203 41 L C 0.500 177.382 176.870 0.021 0.000 1.074 41 L CA 1.328 56.185 54.840 0.029 0.000 0.748 41 L CB -0.114 41.961 42.059 0.027 0.000 0.905 41 L HN 0.650 nan 8.230 nan 0.000 0.439 42 D N -2.051 118.346 120.400 -0.006 0.000 2.599 42 D HA 0.493 5.133 4.640 -0.000 0.000 0.252 42 D C -1.363 174.926 176.300 -0.019 0.000 1.232 42 D CA -0.468 53.533 54.000 0.002 0.000 0.819 42 D CB 2.023 42.823 40.800 -0.000 0.000 1.401 42 D HN -0.112 nan 8.370 nan 0.000 0.429 43 I N 1.936 122.507 120.570 0.002 0.000 2.447 43 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 43 I C -0.810 175.326 176.117 0.030 0.000 1.023 43 I CA -0.819 60.478 61.300 -0.005 0.000 1.083 43 I CB 1.621 39.611 38.000 -0.016 0.000 1.245 43 I HN 0.150 nan 8.210 nan 0.000 0.434 44 L N 7.582 128.848 121.223 0.071 0.000 2.265 44 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 44 L C -0.353 176.602 176.870 0.141 0.000 1.033 44 L CA -0.524 54.371 54.840 0.092 0.000 0.814 44 L CB 1.361 43.463 42.059 0.072 0.000 1.203 44 L HN 0.259 nan 8.230 nan 0.000 0.423 45 V N 2.538 122.507 119.914 0.092 0.000 2.531 45 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 45 V C 0.101 176.239 176.094 0.074 0.000 1.034 45 V CA -0.483 61.870 62.300 0.089 0.000 0.865 45 V CB 2.033 33.890 31.823 0.057 0.000 0.995 45 V HN 0.844 nan 8.190 nan 0.000 0.424 46 S N 3.311 119.063 115.700 0.086 0.000 2.689 46 S HA 0.729 5.199 4.470 -0.000 0.000 0.306 46 S C 0.277 174.907 174.600 0.051 0.000 1.104 46 S CA -0.580 57.658 58.200 0.063 0.000 0.973 46 S CB 2.031 65.274 63.200 0.072 0.000 1.121 46 S HN 0.730 nan 8.310 nan 0.000 0.523 47 R N 0.832 121.353 120.500 0.036 0.000 2.535 47 R HA 0.306 4.646 4.340 -0.000 0.000 0.323 47 R C 0.350 176.665 176.300 0.025 0.000 0.979 47 R CA 0.179 56.295 56.100 0.025 0.000 1.120 47 R CB 0.156 30.464 30.300 0.013 0.000 1.306 47 R HN 0.721 nan 8.270 nan 0.000 0.540 48 S N -0.542 115.177 115.700 0.031 0.000 2.587 48 S HA -0.053 4.417 4.470 -0.000 0.000 0.260 48 S C 1.290 175.910 174.600 0.032 0.000 1.353 48 S CA -0.468 57.749 58.200 0.029 0.000 0.995 48 S CB 0.633 63.852 63.200 0.030 0.000 0.912 48 S HN 0.204 nan 8.310 nan 0.000 0.568 49 L N 0.898 122.137 121.223 0.027 0.000 2.079 49 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 49 L C 2.463 179.355 176.870 0.038 0.000 1.081 49 L CA 1.895 56.752 54.840 0.028 0.000 0.752 49 L CB -0.690 41.382 42.059 0.022 0.000 0.896 49 L HN 0.818 nan 8.230 nan 0.000 0.433 50 K N -1.477 118.949 120.400 0.043 0.000 2.007 50 K HA -0.018 4.301 4.320 -0.000 0.000 0.206 50 K C 1.239 177.890 176.600 0.084 0.000 1.047 50 K CA 1.155 57.477 56.287 0.057 0.000 0.937 50 K CB -0.043 32.488 32.500 0.051 0.000 0.718 50 K HN 0.229 nan 8.250 nan 0.000 0.438 51 M N 1.160 120.813 119.600 0.090 0.000 2.738 51 M HA 0.132 4.612 4.480 -0.000 0.000 0.295 51 M C -0.078 176.279 176.300 0.094 0.000 1.266 51 M CA 0.013 55.390 55.300 0.127 0.000 0.985 51 M CB -0.169 32.521 32.600 0.150 0.000 1.365 51 M HN -0.025 nan 8.290 nan 0.000 0.492 52 R N 0.016 120.556 120.500 0.067 0.000 2.390 52 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 52 R C 1.051 177.371 176.300 0.033 0.000 1.070 52 R CA 0.964 57.089 56.100 0.042 0.000 1.014 52 R CB 0.513 30.832 30.300 0.031 0.000 1.007 52 R HN 0.617 nan 8.270 nan 0.000 0.466 53 G N 2.795 111.605 108.800 0.017 0.000 2.198 53 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 53 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 53 G C -0.525 174.353 174.900 -0.037 0.000 1.025 53 G CA 0.809 45.910 45.100 0.002 0.000 0.769 53 G HN 0.654 nan 8.290 nan 0.000 0.507 54 Q N -1.706 118.064 119.800 -0.049 0.000 2.379 54 Q HA 0.807 5.147 4.340 -0.000 0.000 0.278 54 Q C -0.793 175.112 176.000 -0.158 0.000 1.068 54 Q CA -0.643 55.055 55.803 -0.176 0.000 0.816 54 Q CB 2.199 30.843 28.738 -0.156 0.000 1.387 54 Q HN 1.367 nan 8.270 nan 0.000 0.413 55 A N 1.936 124.563 122.820 -0.322 0.000 2.449 55 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 55 A C -1.725 175.637 177.584 -0.369 0.000 1.048 55 A CA -0.651 51.257 52.037 -0.216 0.000 0.708 55 A CB 1.104 20.003 19.000 -0.167 0.000 1.274 55 A HN 0.588 nan 8.150 nan 0.000 0.410 56 F N 1.900 121.813 119.950 -0.062 0.000 2.361 56 F HA 0.463 4.990 4.527 -0.000 0.000 0.364 56 F C 0.132 175.854 175.800 -0.130 0.000 1.117 56 F CA -0.437 57.536 58.000 -0.045 0.000 1.071 56 F CB 1.928 40.943 39.000 0.025 0.000 1.188 56 F HN 0.252 nan 8.300 nan 0.000 0.464 57 V N 5.767 125.622 119.914 -0.097 0.000 2.350 57 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 57 V C 0.162 176.151 176.094 -0.175 0.000 1.028 57 V CA -0.657 61.486 62.300 -0.261 0.000 0.860 57 V CB 1.264 32.725 31.823 -0.604 0.000 0.990 57 V HN 0.496 nan 8.190 nan 0.000 0.453 58 I N 5.861 126.338 120.570 -0.156 0.000 2.307 58 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 58 I C -0.372 175.676 176.117 -0.114 0.000 1.021 58 I CA -0.039 61.236 61.300 -0.043 0.000 1.224 58 I CB 0.530 38.535 38.000 0.009 0.000 1.376 58 I HN 0.369 nan 8.210 nan 0.000 0.470 59 F N 5.592 125.598 119.950 0.093 0.000 2.371 59 F HA 0.286 4.813 4.527 -0.000 0.000 0.329 59 F C 1.617 177.495 175.800 0.131 0.000 1.107 59 F CA -0.275 57.786 58.000 0.101 0.000 1.137 59 F CB 0.946 40.005 39.000 0.099 0.000 1.214 59 F HN 0.407 nan 8.300 nan 0.000 0.536 60 K N 0.695 121.298 120.400 0.339 0.000 2.097 60 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 60 K C 0.149 176.909 176.600 0.267 0.000 1.050 60 K CA 1.324 57.753 56.287 0.236 0.000 0.938 60 K CB 0.133 32.739 32.500 0.176 0.000 0.718 60 K HN 0.632 nan 8.250 nan 0.000 0.442 61 E N -1.091 119.254 120.200 0.241 0.000 2.256 61 E HA 0.158 4.508 4.350 -0.000 0.000 0.267 61 E C 0.673 177.299 176.600 0.044 0.000 0.892 61 E CA -0.304 56.181 56.400 0.141 0.000 0.775 61 E CB 2.080 31.822 29.700 0.070 0.000 1.207 61 E HN -0.210 nan 8.360 nan 0.000 0.420 62 V N 1.832 121.677 119.914 -0.116 0.000 2.427 62 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 62 V C 2.055 178.076 176.094 -0.122 0.000 1.051 62 V CA 1.814 63.984 62.300 -0.216 0.000 1.048 62 V CB -0.517 31.083 31.823 -0.371 0.000 0.666 62 V HN 0.707 nan 8.190 nan 0.000 0.456 63 S N 0.066 115.704 115.700 -0.102 0.000 2.419 63 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 63 S C 2.189 176.705 174.600 -0.139 0.000 1.016 63 S CA 1.848 59.995 58.200 -0.089 0.000 0.974 63 S CB -0.273 62.892 63.200 -0.059 0.000 0.786 63 S HN 0.661 nan 8.310 nan 0.000 0.492 64 S N 1.047 116.610 115.700 -0.228 0.000 2.387 64 S HA 0.123 4.593 4.470 -0.000 0.000 0.226 64 S C 2.175 176.346 174.600 -0.716 0.000 1.026 64 S CA 0.864 58.771 58.200 -0.487 0.000 0.972 64 S CB -0.457 62.315 63.200 -0.713 0.000 0.814 64 S HN 0.672 nan 8.310 nan 0.000 0.477 65 A N 1.338 123.886 122.820 -0.454 0.000 1.969 65 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 65 A C 2.237 179.768 177.584 -0.087 0.000 1.169 65 A CA 1.717 53.662 52.037 -0.153 0.000 0.635 65 A CB -1.016 18.088 19.000 0.174 0.000 0.810 65 A HN 0.466 nan 8.150 nan 0.000 0.445 66 T N 0.796 115.325 114.554 -0.040 0.000 2.770 66 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 66 T C 1.790 176.417 174.700 -0.122 0.000 1.039 66 T CA 1.337 63.450 62.100 0.022 0.000 1.142 66 T CB -0.357 68.543 68.868 0.053 0.000 0.868 66 T HN 0.484 nan 8.240 nan 0.000 0.435 67 N N 1.670 120.264 118.700 -0.177 0.000 2.166 67 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 67 N C 2.109 177.306 175.510 -0.521 0.000 1.019 67 N CA 1.250 54.193 53.050 -0.179 0.000 0.856 67 N CB -0.521 37.968 38.487 0.003 0.000 0.993 67 N HN 0.426 nan 8.380 nan 0.000 0.426 68 A N 1.335 123.586 122.820 -0.948 0.000 1.873 68 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 68 A C 2.338 179.569 177.584 -0.588 0.000 1.186 68 A CA 0.820 52.013 52.037 -1.407 0.000 0.616 68 A CB -0.803 17.714 19.000 -0.804 0.000 0.823 68 A HN 0.267 nan 8.150 nan 0.000 0.442 69 L N -0.746 120.264 121.223 -0.354 0.000 2.046 69 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 69 L C 2.718 179.463 176.870 -0.208 0.000 1.077 69 L CA 1.628 56.304 54.840 -0.272 0.000 0.747 69 L CB -0.234 41.587 42.059 -0.398 0.000 0.896 69 L HN 0.346 nan 8.230 nan 0.000 0.432 70 R N -1.058 119.330 120.500 -0.187 0.000 2.062 70 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 70 R C 2.319 178.570 176.300 -0.082 0.000 1.136 70 R CA 1.799 57.836 56.100 -0.105 0.000 0.948 70 R CB -0.370 29.889 30.300 -0.068 0.000 0.845 70 R HN 0.360 nan 8.270 nan 0.000 0.430 71 S N 0.197 115.832 115.700 -0.108 0.000 2.377 71 S HA 0.010 4.480 4.470 -0.000 0.000 0.223 71 S C 1.690 176.268 174.600 -0.036 0.000 1.030 71 S CA 0.891 59.081 58.200 -0.018 0.000 0.970 71 S CB 0.120 63.406 63.200 0.144 0.000 0.830 71 S HN 0.169 nan 8.310 nan 0.000 0.473 72 M N 1.116 120.628 119.600 -0.147 0.000 2.561 72 M HA 0.244 4.724 4.480 -0.000 0.000 0.238 72 M C 0.558 176.866 176.300 0.013 0.000 1.131 72 M CA 0.216 55.432 55.300 -0.140 0.000 1.046 72 M CB -1.324 31.075 32.600 -0.336 0.000 1.532 72 M HN 0.181 nan 8.290 nan 0.000 0.497 73 Q N 1.526 121.322 119.800 -0.007 0.000 2.239 73 Q HA 0.325 4.665 4.340 -0.000 0.000 0.286 73 Q C 1.020 177.057 176.000 0.062 0.000 1.102 73 Q CA 1.384 57.194 55.803 0.012 0.000 0.936 73 Q CB -0.242 28.483 28.738 -0.021 0.000 1.127 73 Q HN 0.670 nan 8.270 nan 0.000 0.380 74 G N 3.850 112.695 108.800 0.076 0.000 2.143 74 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.248 74 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.248 74 G C -0.228 174.741 174.900 0.115 0.000 0.991 74 G CA 0.004 45.149 45.100 0.076 0.000 0.689 74 G HN 0.635 nan 8.290 nan 0.000 0.522 75 F N 2.271 122.230 119.950 0.014 0.000 2.506 75 F HA 0.523 5.050 4.527 -0.000 0.000 0.371 75 F C -1.693 174.157 175.800 0.083 0.000 1.078 75 F CA -2.158 55.861 58.000 0.031 0.000 1.195 75 F CB 0.974 39.977 39.000 0.005 0.000 1.099 75 F HN -0.048 nan 8.300 nan 0.000 0.548 76 P HA 0.036 nan 4.420 nan 0.000 0.270 76 P C -1.305 175.932 177.300 -0.104 0.000 1.242 76 P CA 0.426 63.396 63.100 -0.216 0.000 0.768 76 P CB 0.076 31.605 31.700 -0.285 0.000 0.820 77 F N 5.353 125.300 119.950 -0.005 0.000 2.553 77 F HA 0.329 4.856 4.527 -0.000 0.000 0.335 77 F C -0.552 175.342 175.800 0.156 0.000 1.148 77 F CA -0.741 57.319 58.000 0.101 0.000 0.963 77 F CB 0.605 39.774 39.000 0.282 0.000 1.217 77 F HN 0.268 nan 8.300 nan 0.000 0.441 78 Y N 5.498 125.588 120.300 -0.349 0.000 3.234 78 Y HA -0.280 4.270 4.550 -0.000 0.000 0.207 78 Y C 0.759 176.594 175.900 -0.108 0.000 1.316 78 Y CA 1.092 59.033 58.100 -0.264 0.000 1.309 78 Y CB -1.676 36.593 38.460 -0.319 0.000 1.408 78 Y HN 0.767 nan 8.280 nan 0.000 0.544 79 D N -2.021 118.384 120.400 0.007 0.000 3.077 79 D HA -0.211 4.429 4.640 -0.000 0.000 0.212 79 D C 0.020 176.337 176.300 0.028 0.000 1.125 79 D CA 1.537 55.540 54.000 0.006 0.000 0.970 79 D CB -0.677 40.130 40.800 0.012 0.000 1.110 79 D HN 0.604 nan 8.370 nan 0.000 0.419 80 K N 0.400 120.842 120.400 0.069 0.000 2.482 80 K HA 0.365 4.684 4.320 -0.000 0.000 0.251 80 K C -2.709 173.955 176.600 0.107 0.000 0.936 80 K CA -1.572 54.764 56.287 0.081 0.000 0.791 80 K CB 3.090 35.650 32.500 0.099 0.000 1.213 80 K HN -0.195 nan 8.250 nan 0.000 0.428 81 P HA 0.068 nan 4.420 nan 0.000 0.276 81 P C -0.461 176.894 177.300 0.092 0.000 1.243 81 P CA 0.027 63.169 63.100 0.071 0.000 0.768 81 P CB 0.557 32.277 31.700 0.034 0.000 0.856 82 M N 3.067 122.746 119.600 0.132 0.000 2.240 82 M HA 0.195 4.675 4.480 -0.000 0.000 0.333 82 M C 0.987 177.303 176.300 0.026 0.000 1.110 82 M CA 0.487 55.840 55.300 0.089 0.000 1.173 82 M CB 0.596 33.265 32.600 0.115 0.000 1.458 82 M HN 0.234 nan 8.290 nan 0.000 0.458 83 R N 2.575 123.053 120.500 -0.037 0.000 2.320 83 R HA 0.516 4.856 4.340 -0.000 0.000 0.319 83 R C -1.806 174.418 176.300 -0.126 0.000 0.969 83 R CA -0.537 55.527 56.100 -0.061 0.000 0.857 83 R CB 0.606 30.876 30.300 -0.051 0.000 1.160 83 R HN 0.582 nan 8.270 nan 0.000 0.491 84 I N 3.776 124.285 120.570 -0.102 0.000 2.339 84 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 84 I C -0.003 176.028 176.117 -0.142 0.000 0.994 84 I CA -0.181 61.033 61.300 -0.143 0.000 1.191 84 I CB 1.806 39.736 38.000 -0.118 0.000 1.343 84 I HN 0.461 nan 8.210 nan 0.000 0.458 85 Q N 3.776 123.513 119.800 -0.105 0.000 2.552 85 Q HA 0.554 4.894 4.340 -0.000 0.000 0.289 85 Q C -1.429 174.511 176.000 -0.100 0.000 1.097 85 Q CA -1.012 54.746 55.803 -0.076 0.000 0.812 85 Q CB 1.805 30.608 28.738 0.108 0.000 1.460 85 Q HN 0.351 nan 8.270 nan 0.000 0.452 86 Y N 0.426 120.774 120.300 0.081 0.000 2.304 86 Y HA 0.382 4.932 4.550 -0.000 0.000 0.327 86 Y C 0.395 176.368 175.900 0.122 0.000 1.209 86 Y CA -0.574 57.579 58.100 0.088 0.000 1.299 86 Y CB 0.709 39.202 38.460 0.055 0.000 1.249 86 Y HN 0.616 nan 8.280 nan 0.000 0.519 87 A N 2.297 125.316 122.820 0.332 0.000 2.488 87 A HA 0.424 4.744 4.320 -0.000 0.000 0.249 87 A C 1.434 179.125 177.584 0.180 0.000 1.083 87 A CA 0.057 52.261 52.037 0.279 0.000 0.768 87 A CB -0.019 19.179 19.000 0.330 0.000 1.017 87 A HN 0.991 nan 8.150 nan 0.000 0.496 88 K N 1.688 122.152 120.400 0.108 0.000 2.026 88 K HA 0.036 4.356 4.320 -0.000 0.000 0.208 88 K C 1.055 177.684 176.600 0.048 0.000 1.048 88 K CA 2.153 58.474 56.287 0.057 0.000 0.929 88 K CB -1.062 31.444 32.500 0.011 0.000 0.713 88 K HN 1.340 nan 8.250 nan 0.000 0.439 89 T N -1.464 113.116 114.554 0.044 0.000 2.924 89 T HA 0.522 4.872 4.350 -0.000 0.000 0.291 89 T C -1.154 173.566 174.700 0.033 0.000 1.045 89 T CA -0.876 61.238 62.100 0.023 0.000 1.015 89 T CB 1.650 70.513 68.868 -0.007 0.000 1.103 89 T HN 0.176 nan 8.240 nan 0.000 0.496 90 D N 1.638 122.050 120.400 0.021 0.000 2.382 90 D HA 0.372 5.012 4.640 -0.000 0.000 0.245 90 D C 0.190 176.475 176.300 -0.024 0.000 1.120 90 D CA 0.069 54.080 54.000 0.018 0.000 0.890 90 D CB 0.795 41.596 40.800 0.002 0.000 1.201 90 D HN 0.531 nan 8.370 nan 0.000 0.433 91 S N 0.973 116.656 115.700 -0.028 0.000 2.576 91 S HA 0.030 4.500 4.470 -0.000 0.000 0.276 91 S C 0.652 175.211 174.600 -0.068 0.000 1.339 91 S CA -0.732 57.427 58.200 -0.069 0.000 1.039 91 S CB 0.551 63.717 63.200 -0.057 0.000 0.902 91 S HN 0.490 nan 8.310 nan 0.000 0.516 92 D N 0.759 121.114 120.400 -0.074 0.000 2.395 92 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 92 D C 0.601 176.868 176.300 -0.054 0.000 1.203 92 D CA 0.152 54.115 54.000 -0.061 0.000 0.872 92 D CB -0.264 40.501 40.800 -0.059 0.000 0.941 92 D HN 0.536 nan 8.370 nan 0.000 0.504 93 I N -1.068 119.469 120.570 -0.056 0.000 3.883 93 I HA 0.094 4.264 4.170 -0.000 0.000 0.305 93 I C 1.454 177.534 176.117 -0.063 0.000 1.247 93 I CA -0.055 61.215 61.300 -0.048 0.000 1.350 93 I CB 0.396 38.374 38.000 -0.037 0.000 1.194 93 I HN -0.184 nan 8.210 nan 0.000 0.441 94 I N 1.481 121.997 120.570 -0.091 0.000 2.439 94 I HA -0.118 4.051 4.170 -0.000 0.000 0.251 94 I C 2.622 178.659 176.117 -0.134 0.000 1.139 94 I CA 1.319 62.523 61.300 -0.160 0.000 1.438 94 I CB -0.560 37.264 38.000 -0.293 0.000 1.085 94 I HN 0.193 nan 8.210 nan 0.000 0.427 95 A N 0.888 123.652 122.820 -0.093 0.000 2.019 95 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 95 A C 1.889 179.442 177.584 -0.051 0.000 1.164 95 A CA 1.723 53.720 52.037 -0.066 0.000 0.644 95 A CB -0.964 18.006 19.000 -0.051 0.000 0.805 95 A HN 0.347 nan 8.150 nan 0.000 0.449 96 K N 0.000 120.371 120.400 -0.048 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 96 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543