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 1eue_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPAVTYYRLE EVAKRNTAEE TWMVIHGRVY DITRFLSEHP GGEEILLEQA DATA SEQUENCE GADATESFED IGHSPDAREM LKQYYIGDVH PNDLKP 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 P HA 0.237 nan 4.420 nan 0.000 0.207 2 P C -0.145 177.152 177.300 -0.005 0.000 0.993 2 P CA 1.322 64.422 63.100 0.000 0.000 0.885 2 P CB -0.144 31.552 31.700 -0.007 0.000 0.600 3 A N -0.172 122.635 122.820 -0.021 0.000 3.293 3 A HA 0.402 4.722 4.320 -0.000 0.000 0.282 3 A C -0.233 177.303 177.584 -0.079 0.000 1.394 3 A CA -0.410 51.604 52.037 -0.039 0.000 1.118 3 A CB -0.720 18.258 19.000 -0.036 0.000 1.133 3 A HN 0.094 nan 8.150 nan 0.000 0.627 4 V N 1.171 121.023 119.914 -0.104 0.000 2.498 4 V HA 0.240 4.360 4.120 -0.000 0.000 0.279 4 V C 0.604 176.465 176.094 -0.388 0.000 1.048 4 V CA -0.003 62.146 62.300 -0.251 0.000 0.967 4 V CB 1.307 32.937 31.823 -0.322 0.000 0.988 4 V HN 0.597 nan 8.190 nan 0.000 0.473 5 T N 5.434 119.721 114.554 -0.445 0.000 2.806 5 T HA 0.517 4.867 4.350 -0.000 0.000 0.290 5 T C -0.760 173.537 174.700 -0.672 0.000 0.966 5 T CA 0.077 61.899 62.100 -0.463 0.000 1.060 5 T CB 0.255 68.877 68.868 -0.411 0.000 0.927 5 T HN 0.434 nan 8.240 nan 0.000 0.485 6 Y N 1.697 121.790 120.300 -0.344 0.000 2.377 6 Y HA 0.546 5.095 4.550 -0.001 0.000 0.339 6 Y C -0.524 175.149 175.900 -0.379 0.000 1.011 6 Y CA -1.013 56.940 58.100 -0.245 0.000 1.093 6 Y CB 1.281 39.675 38.460 -0.110 0.000 1.201 6 Y HN 0.567 nan 8.280 nan 0.000 0.455 7 Y N 2.004 122.420 120.300 0.193 0.000 2.446 7 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 7 Y C -0.087 175.928 175.900 0.193 0.000 0.984 7 Y CA -1.450 56.751 58.100 0.168 0.000 1.058 7 Y CB 1.312 39.845 38.460 0.122 0.000 1.220 7 Y HN 0.376 nan 8.280 nan 0.000 0.455 8 R N 2.348 123.036 120.500 0.313 0.000 2.531 8 R HA 0.256 4.596 4.340 -0.000 0.000 0.273 8 R C 0.992 177.406 176.300 0.189 0.000 1.070 8 R CA -0.460 55.752 56.100 0.187 0.000 1.112 8 R CB 0.568 30.915 30.300 0.079 0.000 1.049 8 R HN 0.893 nan 8.270 nan 0.000 0.508 9 L N 1.137 122.440 121.223 0.133 0.000 2.191 9 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 9 L C 2.249 179.171 176.870 0.087 0.000 1.103 9 L CA 1.349 56.256 54.840 0.113 0.000 0.769 9 L CB -0.195 41.913 42.059 0.082 0.000 0.908 9 L HN 0.703 nan 8.230 nan 0.000 0.438 10 E N 0.347 120.587 120.200 0.067 0.000 2.153 10 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 10 E C 1.873 178.498 176.600 0.041 0.000 0.988 10 E CA 1.270 57.694 56.400 0.040 0.000 0.811 10 E CB 0.168 29.883 29.700 0.026 0.000 0.746 10 E HN 0.550 nan 8.360 nan 0.000 0.466 11 E N -0.304 119.950 120.200 0.090 0.000 2.076 11 E HA -0.118 4.231 4.350 -0.000 0.000 0.190 11 E C 2.197 178.811 176.600 0.023 0.000 0.979 11 E CA 1.027 57.480 56.400 0.089 0.000 0.807 11 E CB 0.193 30.046 29.700 0.255 0.000 0.761 11 E HN 0.134 nan 8.360 nan 0.000 0.454 12 V N 1.688 121.682 119.914 0.133 0.000 2.343 12 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 12 V C 2.373 178.475 176.094 0.014 0.000 1.051 12 V CA 1.781 64.183 62.300 0.169 0.000 1.036 12 V CB -0.715 31.232 31.823 0.206 0.000 0.654 12 V HN 0.301 nan 8.190 nan 0.000 0.451 13 A N -0.272 122.552 122.820 0.007 0.000 2.024 13 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 13 A C 2.227 179.765 177.584 -0.076 0.000 1.164 13 A CA 1.742 53.767 52.037 -0.020 0.000 0.643 13 A CB -0.420 18.577 19.000 -0.004 0.000 0.806 13 A HN 0.587 nan 8.150 nan 0.000 0.451 14 K N -1.003 119.320 120.400 -0.129 0.000 2.366 14 K HA 0.009 4.329 4.320 -0.000 0.000 0.198 14 K C 0.178 176.624 176.600 -0.257 0.000 1.044 14 K CA 0.475 56.659 56.287 -0.172 0.000 0.973 14 K CB 0.090 32.483 32.500 -0.180 0.000 0.767 14 K HN 0.133 nan 8.250 nan 0.000 0.475 15 R N 2.202 122.485 120.500 -0.362 0.000 3.570 15 R HA 0.051 4.391 4.340 -0.000 0.000 0.233 15 R C -0.015 176.159 176.300 -0.209 0.000 1.492 15 R CA -0.098 55.729 56.100 -0.454 0.000 1.504 15 R CB -0.273 29.416 30.300 -1.017 0.000 1.314 15 R HN 0.222 nan 8.270 nan 0.000 0.687 16 N N -1.135 117.481 118.700 -0.139 0.000 2.291 16 N HA -0.000 4.740 4.740 -0.000 0.000 0.244 16 N C -0.579 174.900 175.510 -0.051 0.000 1.216 16 N CA -0.297 52.712 53.050 -0.069 0.000 0.879 16 N CB 0.678 39.135 38.487 -0.051 0.000 1.167 16 N HN 0.254 nan 8.380 nan 0.000 0.515 17 T N -5.016 109.500 114.554 -0.063 0.000 2.907 17 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 17 T C 1.014 175.695 174.700 -0.033 0.000 1.066 17 T CA -0.297 61.778 62.100 -0.043 0.000 1.012 17 T CB 1.516 70.356 68.868 -0.047 0.000 1.184 17 T HN -0.008 nan 8.240 nan 0.000 0.522 18 A N -0.252 122.556 122.820 -0.020 0.000 2.125 18 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 18 A C 2.079 179.659 177.584 -0.008 0.000 1.156 18 A CA 1.794 53.825 52.037 -0.009 0.000 0.671 18 A CB -1.078 17.918 19.000 -0.006 0.000 0.794 18 A HN 1.001 nan 8.150 nan 0.000 0.459 19 E N -0.407 119.780 120.200 -0.021 0.000 2.106 19 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 19 E C 0.436 177.025 176.600 -0.019 0.000 0.984 19 E CA 1.029 57.417 56.400 -0.020 0.000 0.806 19 E CB 0.062 29.741 29.700 -0.034 0.000 0.750 19 E HN 0.638 nan 8.360 nan 0.000 0.458 20 E N 0.046 120.218 120.200 -0.046 0.000 2.404 20 E HA 0.154 4.504 4.350 -0.000 0.000 0.298 20 E C -1.788 174.760 176.600 -0.086 0.000 0.908 20 E CA -0.308 56.060 56.400 -0.054 0.000 0.808 20 E CB 1.470 31.083 29.700 -0.146 0.000 1.380 20 E HN -0.070 nan 8.360 nan 0.000 0.392 21 T N 3.661 118.249 114.554 0.056 0.000 2.770 21 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 21 T C -0.968 173.925 174.700 0.321 0.000 0.988 21 T CA -0.559 61.596 62.100 0.091 0.000 0.957 21 T CB 0.333 69.242 68.868 0.069 0.000 0.930 21 T HN 0.239 nan 8.240 nan 0.000 0.443 22 W N 2.668 123.936 121.300 -0.053 0.000 2.719 22 W HA 0.792 5.452 4.660 -0.000 0.000 0.352 22 W C -0.144 176.352 176.519 -0.038 0.000 1.085 22 W CA -1.742 55.565 57.345 -0.063 0.000 1.187 22 W CB 1.506 30.890 29.460 -0.127 0.000 1.417 22 W HN 0.465 nan 8.180 nan 0.000 0.557 23 M N 1.424 121.145 119.600 0.202 0.000 2.465 23 M HA 0.542 5.022 4.480 -0.000 0.000 0.284 23 M C -2.024 174.356 176.300 0.133 0.000 1.212 23 M CA -0.626 54.751 55.300 0.128 0.000 0.910 23 M CB 1.927 34.570 32.600 0.071 0.000 1.725 23 M HN 0.042 nan 8.290 nan 0.000 0.477 24 V N 5.063 125.035 119.914 0.098 0.000 2.435 24 V HA 0.598 4.717 4.120 -0.000 0.000 0.290 24 V C -0.589 175.542 176.094 0.062 0.000 1.030 24 V CA -0.382 61.977 62.300 0.098 0.000 0.881 24 V CB 1.706 33.573 31.823 0.072 0.000 0.983 24 V HN 0.704 nan 8.190 nan 0.000 0.445 25 I N 4.420 125.058 120.570 0.112 0.000 2.548 25 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 25 I C -0.240 175.917 176.117 0.066 0.000 1.103 25 I CA -0.677 60.586 61.300 -0.061 0.000 1.049 25 I CB 1.530 39.343 38.000 -0.312 0.000 1.232 25 I HN 0.693 nan 8.210 nan 0.000 0.429 26 H N 4.571 123.663 119.070 0.036 0.000 2.604 26 H HA -0.184 4.371 4.556 -0.000 0.000 0.321 26 H C 1.326 176.691 175.328 0.063 0.000 1.132 26 H CA 1.083 57.159 56.048 0.047 0.000 1.129 26 H CB -0.986 28.793 29.762 0.029 0.000 1.526 26 H HN 1.166 nan 8.280 nan 0.000 0.415 27 G N 0.007 108.891 108.800 0.140 0.000 2.168 27 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.263 27 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.263 27 G C 0.426 175.391 174.900 0.110 0.000 0.977 27 G CA 0.770 45.944 45.100 0.123 0.000 0.659 27 G HN 0.618 nan 8.290 nan 0.000 0.533 28 R N -0.999 119.566 120.500 0.108 0.000 2.803 28 R HA 0.640 4.979 4.340 -0.000 0.000 0.276 28 R C -0.469 175.734 176.300 -0.161 0.000 0.978 28 R CA -0.847 55.255 56.100 0.005 0.000 0.939 28 R CB 2.357 32.660 30.300 0.004 0.000 1.179 28 R HN 0.069 nan 8.270 nan 0.000 0.472 29 V N 2.854 122.551 119.914 -0.361 0.000 2.427 29 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 29 V C -1.051 174.580 176.094 -0.771 0.000 1.034 29 V CA -0.598 61.443 62.300 -0.432 0.000 0.893 29 V CB 0.937 32.485 31.823 -0.459 0.000 0.982 29 V HN 0.581 nan 8.190 nan 0.000 0.452 30 Y N 1.676 121.837 120.300 -0.233 0.000 2.376 30 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 30 Y C -0.034 175.707 175.900 -0.266 0.000 0.965 30 Y CA -1.008 56.975 58.100 -0.195 0.000 1.078 30 Y CB 1.726 40.132 38.460 -0.091 0.000 1.193 30 Y HN 0.579 nan 8.280 nan 0.000 0.452 31 D N 4.382 124.694 120.400 -0.146 0.000 2.428 31 D HA 0.186 4.826 4.640 -0.000 0.000 0.221 31 D C 0.271 176.615 176.300 0.073 0.000 1.123 31 D CA -0.276 53.681 54.000 -0.072 0.000 0.869 31 D CB 0.649 41.370 40.800 -0.131 0.000 1.032 31 D HN 0.665 nan 8.370 nan 0.000 0.506 32 I N 0.640 121.231 120.570 0.035 0.000 3.891 32 I HA 0.142 4.311 4.170 -0.000 0.000 0.331 32 I C 1.186 177.294 176.117 -0.016 0.000 1.406 32 I CA -0.496 60.715 61.300 -0.148 0.000 1.139 32 I CB 0.121 38.041 38.000 -0.133 0.000 1.056 32 I HN 0.005 nan 8.210 nan 0.000 0.399 33 T N 1.683 116.284 114.554 0.078 0.000 2.653 33 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 33 T C 1.838 176.580 174.700 0.071 0.000 1.035 33 T CA 1.961 64.111 62.100 0.085 0.000 1.154 33 T CB -0.292 68.646 68.868 0.117 0.000 0.862 33 T HN 0.522 nan 8.240 nan 0.000 0.441 34 R N -0.404 120.159 120.500 0.106 0.000 2.313 34 R HA 0.166 4.506 4.340 -0.000 0.000 0.199 34 R C 1.624 178.018 176.300 0.156 0.000 0.958 34 R CA 0.254 56.434 56.100 0.133 0.000 1.047 34 R CB -0.167 30.246 30.300 0.187 0.000 0.955 34 R HN 0.385 nan 8.270 nan 0.000 0.481 35 F N 0.938 120.810 119.950 -0.129 0.000 2.714 35 F HA 0.166 4.693 4.527 -0.000 0.000 0.294 35 F C 1.575 177.332 175.800 -0.071 0.000 1.120 35 F CA 0.040 57.940 58.000 -0.166 0.000 1.398 35 F CB 0.118 38.762 39.000 -0.592 0.000 1.120 35 F HN -0.157 nan 8.300 nan 0.000 0.589 36 L N 0.176 121.327 121.223 -0.120 0.000 1.997 36 L HA -0.318 4.022 4.340 -0.000 0.000 0.216 36 L C 2.675 179.430 176.870 -0.191 0.000 1.074 36 L CA 2.117 56.864 54.840 -0.155 0.000 0.763 36 L CB -1.283 40.745 42.059 -0.052 0.000 0.890 36 L HN 0.334 nan 8.230 nan 0.000 0.434 37 S N -1.295 114.328 115.700 -0.128 0.000 2.515 37 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 37 S C 1.472 175.987 174.600 -0.143 0.000 0.987 37 S CA 0.825 58.965 58.200 -0.101 0.000 0.936 37 S CB -0.215 62.959 63.200 -0.045 0.000 0.766 37 S HN 0.519 nan 8.310 nan 0.000 0.528 38 E N 0.160 120.207 120.200 -0.254 0.000 2.452 38 E HA 0.078 4.428 4.350 -0.000 0.000 0.197 38 E C 0.392 176.758 176.600 -0.389 0.000 1.022 38 E CA -0.203 56.053 56.400 -0.241 0.000 0.890 38 E CB -0.025 29.624 29.700 -0.084 0.000 0.918 38 E HN 0.697 nan 8.360 nan 0.000 0.496 39 H N 2.116 120.676 119.070 -0.849 0.000 3.046 39 H HA -0.003 4.553 4.556 -0.000 0.000 0.303 39 H C -1.745 173.459 175.328 -0.206 0.000 1.002 39 H CA -1.373 54.275 56.048 -0.668 0.000 1.460 39 H CB 1.078 30.479 29.762 -0.602 0.000 1.493 39 H HN -0.088 nan 8.280 nan 0.000 0.559 40 P HA -0.081 nan 4.420 nan 0.000 0.219 40 P C 1.283 178.316 177.300 -0.445 0.000 1.146 40 P CA 1.379 64.303 63.100 -0.294 0.000 0.808 40 P CB 0.105 31.722 31.700 -0.139 0.000 0.779 41 G N -1.565 106.657 108.800 -0.962 0.000 2.920 41 G HA2 0.373 4.332 3.960 -0.000 0.000 0.208 41 G HA3 0.373 4.332 3.960 -0.000 0.000 0.208 41 G C 0.611 175.361 174.900 -0.250 0.000 1.159 41 G CA 0.358 45.123 45.100 -0.559 0.000 0.784 41 G HN 0.567 nan 8.290 nan 0.000 0.535 42 G N 0.224 108.888 108.800 -0.227 0.000 2.662 42 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 42 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 42 G C 0.464 175.444 174.900 0.133 0.000 1.271 42 G CA 0.158 45.246 45.100 -0.019 0.000 0.816 42 G HN 0.497 nan 8.290 nan 0.000 0.608 43 E N -0.291 119.935 120.200 0.043 0.000 2.230 43 E HA 0.068 4.418 4.350 -0.000 0.000 0.192 43 E C 1.723 178.346 176.600 0.038 0.000 0.987 43 E CA 1.374 57.793 56.400 0.030 0.000 0.841 43 E CB 0.008 29.700 29.700 -0.012 0.000 0.783 43 E HN 0.510 nan 8.360 nan 0.000 0.481 44 E N 1.501 121.722 120.200 0.036 0.000 2.077 44 E HA -0.107 4.242 4.350 -0.000 0.000 0.193 44 E C 1.965 178.592 176.600 0.044 0.000 0.989 44 E CA 1.015 57.433 56.400 0.030 0.000 0.800 44 E CB -0.236 29.477 29.700 0.021 0.000 0.746 44 E HN 0.321 nan 8.360 nan 0.000 0.452 45 I N 0.230 120.843 120.570 0.071 0.000 2.454 45 I HA -0.232 3.938 4.170 -0.000 0.000 0.254 45 I C 1.536 177.698 176.117 0.075 0.000 1.156 45 I CA 0.869 62.220 61.300 0.084 0.000 1.433 45 I CB 0.159 38.233 38.000 0.123 0.000 1.082 45 I HN 0.115 nan 8.210 nan 0.000 0.432 46 L N -0.367 120.892 121.223 0.059 0.000 2.095 46 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 46 L C 2.354 179.234 176.870 0.017 0.000 1.080 46 L CA 0.871 55.718 54.840 0.012 0.000 0.759 46 L CB -0.474 41.556 42.059 -0.048 0.000 0.914 46 L HN 0.216 nan 8.230 nan 0.000 0.439 47 L N -0.174 121.059 121.223 0.017 0.000 2.191 47 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 47 L C 2.369 179.248 176.870 0.015 0.000 1.103 47 L CA 1.137 55.985 54.840 0.013 0.000 0.769 47 L CB -0.391 41.673 42.059 0.008 0.000 0.908 47 L HN 0.314 nan 8.230 nan 0.000 0.438 48 E N -0.280 119.933 120.200 0.022 0.000 2.268 48 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 48 E C 1.289 177.904 176.600 0.024 0.000 0.995 48 E CA 0.736 57.149 56.400 0.022 0.000 0.836 48 E CB 0.116 29.832 29.700 0.028 0.000 0.763 48 E HN 0.590 nan 8.360 nan 0.000 0.491 49 Q N -0.262 119.556 119.800 0.029 0.000 2.155 49 Q HA 0.299 4.639 4.340 -0.000 0.000 0.220 49 Q C -0.236 175.782 176.000 0.030 0.000 0.819 49 Q CA -0.333 55.488 55.803 0.031 0.000 1.032 49 Q CB 1.394 30.156 28.738 0.040 0.000 1.151 49 Q HN 0.030 nan 8.270 nan 0.000 0.487 50 A N 0.430 123.264 122.820 0.025 0.000 2.462 50 A HA 0.440 4.760 4.320 -0.000 0.000 0.243 50 A C 1.299 178.898 177.584 0.026 0.000 1.076 50 A CA 0.979 53.034 52.037 0.029 0.000 0.773 50 A CB -0.187 18.823 19.000 0.016 0.000 1.010 50 A HN 0.567 nan 8.150 nan 0.000 0.493 51 G N -0.141 108.687 108.800 0.047 0.000 2.162 51 G HA2 0.193 4.153 3.960 -0.000 0.000 0.260 51 G HA3 0.193 4.153 3.960 -0.000 0.000 0.260 51 G C 0.395 175.323 174.900 0.047 0.000 0.976 51 G CA 0.849 45.971 45.100 0.037 0.000 0.655 51 G HN 2.264 nan 8.290 nan 0.000 0.533 52 A N -1.009 121.842 122.820 0.051 0.000 2.483 52 A HA 0.709 5.029 4.320 -0.000 0.000 0.286 52 A C -0.703 176.910 177.584 0.049 0.000 1.207 52 A CA 0.141 52.205 52.037 0.046 0.000 0.764 52 A CB 1.136 20.156 19.000 0.033 0.000 1.341 52 A HN 0.305 nan 8.150 nan 0.000 0.428 53 D N 0.701 121.126 120.400 0.040 0.000 2.336 53 D HA 0.451 5.090 4.640 -0.000 0.000 0.249 53 D C 0.520 176.830 176.300 0.017 0.000 1.213 53 D CA 0.549 54.566 54.000 0.029 0.000 0.870 53 D CB 1.201 42.017 40.800 0.027 0.000 1.076 53 D HN 0.541 nan 8.370 nan 0.000 0.483 54 A N 3.278 126.102 122.820 0.007 0.000 2.500 54 A HA 0.112 4.431 4.320 -0.000 0.000 0.267 54 A C 1.794 179.386 177.584 0.013 0.000 1.290 54 A CA -0.197 51.852 52.037 0.020 0.000 0.928 54 A CB 0.011 19.030 19.000 0.031 0.000 1.066 54 A HN 0.564 nan 8.150 nan 0.000 0.516 55 T N 0.768 115.287 114.554 -0.058 0.000 2.624 55 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 55 T C 1.764 176.462 174.700 -0.003 0.000 1.041 55 T CA 1.887 63.902 62.100 -0.141 0.000 1.159 55 T CB -0.159 68.530 68.868 -0.300 0.000 0.863 55 T HN 0.531 nan 8.240 nan 0.000 0.434 56 E N 1.306 121.516 120.200 0.016 0.000 2.058 56 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 56 E C 2.640 179.294 176.600 0.090 0.000 0.997 56 E CA 1.181 57.613 56.400 0.053 0.000 0.801 56 E CB -0.691 29.034 29.700 0.041 0.000 0.746 56 E HN 0.423 nan 8.360 nan 0.000 0.450 57 S N 0.805 116.565 115.700 0.099 0.000 2.368 57 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 57 S C 1.696 176.412 174.600 0.193 0.000 1.030 57 S CA 0.934 59.208 58.200 0.122 0.000 0.999 57 S CB -0.417 62.852 63.200 0.115 0.000 0.844 57 S HN 0.275 nan 8.310 nan 0.000 0.459 58 F N 2.618 122.607 119.950 0.065 0.000 2.134 58 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 58 F C 2.298 178.235 175.800 0.227 0.000 1.097 58 F CA 1.412 59.474 58.000 0.104 0.000 1.264 58 F CB -0.099 38.845 39.000 -0.093 0.000 1.001 58 F HN 0.070 nan 8.300 nan 0.000 0.479 59 E N 0.129 120.468 120.200 0.232 0.000 2.112 59 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 59 E C 1.906 178.538 176.600 0.052 0.000 0.979 59 E CA 1.088 57.572 56.400 0.140 0.000 0.814 59 E CB -0.570 29.249 29.700 0.198 0.000 0.762 59 E HN 0.464 nan 8.360 nan 0.000 0.460 60 D N 0.891 121.326 120.400 0.058 0.000 2.149 60 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 60 D C 1.855 178.142 176.300 -0.022 0.000 0.990 60 D CA 0.537 54.551 54.000 0.024 0.000 0.839 60 D CB -0.029 40.791 40.800 0.034 0.000 0.948 60 D HN 0.125 nan 8.370 nan 0.000 0.460 61 I N 0.168 120.708 120.570 -0.049 0.000 2.361 61 I HA -0.089 4.080 4.170 -0.000 0.000 0.251 61 I C 1.417 177.398 176.117 -0.227 0.000 1.133 61 I CA 1.133 62.336 61.300 -0.162 0.000 1.413 61 I CB -1.137 36.690 38.000 -0.289 0.000 1.073 61 I HN 0.117 nan 8.210 nan 0.000 0.424 62 G N 1.305 109.989 108.800 -0.194 0.000 2.370 62 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.268 62 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.268 62 G C -0.073 174.683 174.900 -0.239 0.000 1.122 62 G CA -0.221 44.783 45.100 -0.160 0.000 0.963 62 G HN 0.477 nan 8.290 nan 0.000 0.500 63 H N 0.766 119.650 119.070 -0.311 0.000 2.790 63 H HA 0.459 5.015 4.556 -0.000 0.000 0.358 63 H C 1.500 176.744 175.328 -0.140 0.000 1.103 63 H CA 1.063 56.930 56.048 -0.302 0.000 1.426 63 H CB 0.871 30.231 29.762 -0.670 0.000 1.424 63 H HN 0.609 nan 8.280 nan 0.000 0.599 64 S N 2.871 118.594 115.700 0.038 0.000 2.608 64 S HA 0.093 4.562 4.470 -0.000 0.000 0.261 64 S C -1.612 173.033 174.600 0.075 0.000 1.314 64 S CA -1.131 57.094 58.200 0.041 0.000 0.992 64 S CB 1.156 64.378 63.200 0.036 0.000 0.935 64 S HN 0.436 nan 8.310 nan 0.000 0.564 65 P HA -0.035 nan 4.420 nan 0.000 0.218 65 P C 0.680 178.018 177.300 0.063 0.000 1.149 65 P CA 1.047 64.181 63.100 0.057 0.000 0.817 65 P CB -0.019 31.702 31.700 0.035 0.000 0.785 66 D N -0.740 119.698 120.400 0.063 0.000 2.144 66 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 66 D C 1.956 178.311 176.300 0.093 0.000 0.978 66 D CA 1.271 55.311 54.000 0.066 0.000 0.833 66 D CB -0.482 40.355 40.800 0.062 0.000 0.961 66 D HN 0.070 nan 8.370 nan 0.000 0.470 67 A N 1.430 124.329 122.820 0.133 0.000 1.902 67 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 67 A C 2.184 179.868 177.584 0.167 0.000 1.181 67 A CA 1.051 53.201 52.037 0.188 0.000 0.623 67 A CB -0.407 18.761 19.000 0.279 0.000 0.818 67 A HN 0.114 nan 8.150 nan 0.000 0.443 68 R N -0.257 120.352 120.500 0.181 0.000 2.096 68 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 68 R C 2.020 178.335 176.300 0.025 0.000 1.127 68 R CA 1.478 57.663 56.100 0.142 0.000 0.968 68 R CB -0.355 30.028 30.300 0.139 0.000 0.861 68 R HN 0.658 nan 8.270 nan 0.000 0.440 69 E N 0.505 120.720 120.200 0.026 0.000 2.153 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 69 E C 1.996 178.574 176.600 -0.036 0.000 0.988 69 E CA 1.047 57.442 56.400 -0.008 0.000 0.811 69 E CB -0.056 29.645 29.700 0.003 0.000 0.746 69 E HN 0.362 nan 8.360 nan 0.000 0.466 70 M N 0.457 120.043 119.600 -0.023 0.000 2.279 70 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 70 M C 2.219 178.449 176.300 -0.117 0.000 1.062 70 M CA 1.006 56.271 55.300 -0.059 0.000 1.099 70 M CB -0.218 32.372 32.600 -0.017 0.000 1.394 70 M HN 0.147 nan 8.290 nan 0.000 0.426 71 L N 0.188 121.331 121.223 -0.133 0.000 2.079 71 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 71 L C 2.339 179.210 176.870 0.001 0.000 1.081 71 L CA 1.456 56.179 54.840 -0.194 0.000 0.752 71 L CB -0.586 41.219 42.059 -0.423 0.000 0.896 71 L HN 0.299 nan 8.230 nan 0.000 0.433 72 K N -0.202 120.177 120.400 -0.034 0.000 2.160 72 K HA -0.248 4.072 4.320 -0.000 0.000 0.206 72 K C 2.026 178.587 176.600 -0.066 0.000 1.047 72 K CA 1.485 57.766 56.287 -0.010 0.000 0.930 72 K CB -0.198 32.265 32.500 -0.061 0.000 0.720 72 K HN 0.492 nan 8.250 nan 0.000 0.450 73 Q N -0.548 119.081 119.800 -0.284 0.000 2.291 73 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 73 Q C 0.809 176.492 176.000 -0.529 0.000 0.976 73 Q CA 1.249 56.750 55.803 -0.504 0.000 0.875 73 Q CB 0.007 28.227 28.738 -0.864 0.000 0.927 73 Q HN 0.490 nan 8.270 nan 0.000 0.450 74 Y N -2.015 118.334 120.300 0.081 0.000 2.467 74 Y HA 0.116 4.666 4.550 -0.000 0.000 0.250 74 Y C 0.098 176.075 175.900 0.128 0.000 1.155 74 Y CA -1.243 56.915 58.100 0.097 0.000 1.249 74 Y CB -0.074 38.423 38.460 0.062 0.000 1.146 74 Y HN 0.061 nan 8.280 nan 0.000 0.524 75 Y N 3.153 123.508 120.300 0.091 0.000 2.632 75 Y HA 0.136 4.686 4.550 -0.000 0.000 0.329 75 Y C 1.095 176.837 175.900 -0.264 0.000 1.174 75 Y CA -0.648 57.303 58.100 -0.249 0.000 1.469 75 Y CB 0.404 38.765 38.460 -0.164 0.000 1.242 75 Y HN 0.270 nan 8.280 nan 0.000 0.540 76 I N 2.574 122.590 120.570 -0.923 0.000 4.327 76 I HA 0.703 4.872 4.170 -0.000 0.000 0.331 76 I C 0.615 176.249 176.117 -0.805 0.000 1.348 76 I CA 0.286 61.122 61.300 -0.774 0.000 1.152 76 I CB 0.561 38.190 38.000 -0.619 0.000 1.151 76 I HN 0.716 nan 8.210 nan 0.000 0.410 77 G N 0.443 108.564 108.800 -1.131 0.000 2.313 77 G HA2 0.261 4.221 3.960 -0.000 0.000 0.296 77 G HA3 0.261 4.221 3.960 -0.000 0.000 0.296 77 G C -2.399 172.304 174.900 -0.330 0.000 1.356 77 G CA -0.608 44.115 45.100 -0.628 0.000 0.833 77 G HN 0.003 nan 8.290 nan 0.000 0.552 78 D N -0.666 119.609 120.400 -0.208 0.000 2.228 78 D HA 0.567 5.207 4.640 -0.000 0.000 0.247 78 D C 0.349 176.721 176.300 0.121 0.000 0.995 78 D CA -0.315 53.663 54.000 -0.038 0.000 0.903 78 D CB 2.099 42.832 40.800 -0.112 0.000 1.205 78 D HN 0.270 nan 8.370 nan 0.000 0.459 79 V N 2.104 122.123 119.914 0.175 0.000 2.614 79 V HA -0.004 4.116 4.120 -0.000 0.000 0.291 79 V C 0.780 177.070 176.094 0.326 0.000 1.049 79 V CA -0.299 62.145 62.300 0.240 0.000 1.038 79 V CB 0.730 32.657 31.823 0.175 0.000 0.980 79 V HN 0.530 nan 8.190 nan 0.000 0.481 80 H N 7.420 126.630 119.070 0.234 0.000 3.034 80 H HA 0.028 4.584 4.556 -0.000 0.000 0.324 80 H C -1.738 173.626 175.328 0.059 0.000 1.015 80 H CA -1.211 54.908 56.048 0.118 0.000 1.429 80 H CB 1.552 31.343 29.762 0.048 0.000 1.429 80 H HN 0.392 nan 8.280 nan 0.000 0.585 81 P HA -0.152 nan 4.420 nan 0.000 0.217 81 P C 1.041 178.435 177.300 0.158 0.000 1.148 81 P CA 1.185 64.308 63.100 0.038 0.000 0.828 81 P CB 0.379 32.022 31.700 -0.096 0.000 0.783 82 N N -0.768 118.152 118.700 0.367 0.000 2.443 82 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 82 N C 0.812 176.393 175.510 0.118 0.000 1.037 82 N CA 1.063 54.236 53.050 0.205 0.000 0.896 82 N CB -0.592 37.972 38.487 0.129 0.000 0.959 82 N HN 0.185 nan 8.380 nan 0.000 0.442 83 D N -0.237 120.253 120.400 0.149 0.000 2.349 83 D HA 0.128 4.767 4.640 -0.000 0.000 0.214 83 D C 0.250 176.606 176.300 0.092 0.000 1.063 83 D CA -0.002 54.055 54.000 0.095 0.000 0.847 83 D CB 0.558 41.418 40.800 0.100 0.000 0.933 83 D HN 0.195 nan 8.370 nan 0.000 0.513 84 L N 1.062 122.345 121.223 0.099 0.000 2.349 84 L HA 0.236 4.576 4.340 -0.000 0.000 0.275 84 L C 0.822 177.731 176.870 0.064 0.000 1.115 84 L CA -0.118 54.772 54.840 0.083 0.000 0.820 84 L CB 1.082 43.193 42.059 0.086 0.000 1.135 84 L HN -0.388 nan 8.230 nan 0.000 0.445 85 K N 2.365 122.799 120.400 0.057 0.000 2.095 85 K HA 0.560 4.879 4.320 -0.000 0.000 0.252 85 K C -1.957 174.669 176.600 0.044 0.000 0.977 85 K CA -1.400 54.914 56.287 0.047 0.000 0.900 85 K CB 0.786 33.311 32.500 0.042 0.000 1.060 85 K HN 0.430 nan 8.250 nan 0.000 0.449 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.121 63.100 0.034 0.000 0.800 86 P CB 0.000 31.717 31.700 0.029 0.000 0.726