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_B 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 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 P HA 0.513 nan 4.420 nan 0.000 0.268 2 P C 0.805 178.099 177.300 -0.010 0.000 1.208 2 P CA -0.383 62.731 63.100 0.023 0.000 0.777 2 P CB 1.009 32.756 31.700 0.078 0.000 0.875 3 A N 1.198 124.007 122.820 -0.019 0.000 2.208 3 A HA 0.198 4.519 4.320 0.001 0.000 0.209 3 A C 0.570 178.105 177.584 -0.081 0.000 1.161 3 A CA 0.373 52.386 52.037 -0.040 0.000 0.782 3 A CB -0.027 18.955 19.000 -0.029 0.000 0.816 3 A HN 0.374 nan 8.150 nan 0.000 0.477 4 V N -0.008 119.822 119.914 -0.140 0.000 2.628 4 V HA 0.400 4.521 4.120 0.001 0.000 0.306 4 V C -0.116 175.700 176.094 -0.463 0.000 1.045 4 V CA -0.563 61.549 62.300 -0.314 0.000 0.905 4 V CB 1.778 33.303 31.823 -0.497 0.000 0.997 4 V HN 0.179 nan 8.190 nan 0.000 0.436 5 T N 3.698 117.958 114.554 -0.490 0.000 2.795 5 T HA 0.593 4.943 4.350 0.001 0.000 0.282 5 T C -0.941 173.321 174.700 -0.731 0.000 0.980 5 T CA -0.009 61.783 62.100 -0.513 0.000 1.012 5 T CB 0.378 68.967 68.868 -0.465 0.000 0.936 5 T HN 0.418 nan 8.240 nan 0.000 0.457 6 Y N 1.723 121.806 120.300 -0.361 0.000 2.387 6 Y HA 0.545 5.096 4.550 0.001 0.000 0.336 6 Y C -0.466 175.220 175.900 -0.356 0.000 1.067 6 Y CA -0.958 56.987 58.100 -0.257 0.000 1.114 6 Y CB 1.121 39.496 38.460 -0.140 0.000 1.208 6 Y HN 0.556 nan 8.280 nan 0.000 0.458 7 Y N 1.821 122.239 120.300 0.197 0.000 2.425 7 Y HA 0.508 5.059 4.550 0.001 0.000 0.344 7 Y C 0.070 176.090 175.900 0.200 0.000 0.969 7 Y CA -1.458 56.746 58.100 0.173 0.000 1.052 7 Y CB 1.420 39.949 38.460 0.115 0.000 1.215 7 Y HN 0.391 nan 8.280 nan 0.000 0.451 8 R N 2.839 123.525 120.500 0.310 0.000 2.582 8 R HA 0.242 4.583 4.340 0.001 0.000 0.271 8 R C 0.838 177.245 176.300 0.178 0.000 1.078 8 R CA -0.420 55.785 56.100 0.175 0.000 1.127 8 R CB 0.858 31.183 30.300 0.041 0.000 1.038 8 R HN 0.849 nan 8.270 nan 0.000 0.500 9 L N 1.329 122.627 121.223 0.126 0.000 2.191 9 L HA -0.195 4.145 4.340 0.001 0.000 0.212 9 L C 2.483 179.399 176.870 0.076 0.000 1.103 9 L CA 1.348 56.252 54.840 0.106 0.000 0.769 9 L CB -0.353 41.753 42.059 0.078 0.000 0.908 9 L HN 0.745 nan 8.230 nan 0.000 0.438 10 E N 0.241 120.474 120.200 0.055 0.000 2.118 10 E HA -0.244 4.107 4.350 0.001 0.000 0.195 10 E C 1.901 178.516 176.600 0.024 0.000 0.992 10 E CA 1.135 57.552 56.400 0.027 0.000 0.804 10 E CB 0.189 29.897 29.700 0.013 0.000 0.741 10 E HN 0.398 nan 8.360 nan 0.000 0.458 11 E N 0.178 120.420 120.200 0.070 0.000 2.072 11 E HA -0.101 4.250 4.350 0.001 0.000 0.190 11 E C 2.302 178.894 176.600 -0.014 0.000 0.982 11 E CA 0.872 57.307 56.400 0.057 0.000 0.803 11 E CB -0.072 29.753 29.700 0.209 0.000 0.755 11 E HN 0.220 nan 8.360 nan 0.000 0.453 12 V N 1.798 121.781 119.914 0.116 0.000 2.343 12 V HA -0.225 3.895 4.120 0.001 0.000 0.247 12 V C 2.461 178.552 176.094 -0.006 0.000 1.051 12 V CA 1.684 64.079 62.300 0.158 0.000 1.036 12 V CB -0.910 31.045 31.823 0.221 0.000 0.654 12 V HN 0.221 nan 8.190 nan 0.000 0.451 13 A N -0.134 122.682 122.820 -0.005 0.000 2.024 13 A HA -0.254 4.066 4.320 0.001 0.000 0.220 13 A C 2.238 179.770 177.584 -0.086 0.000 1.164 13 A CA 1.917 53.935 52.037 -0.030 0.000 0.643 13 A CB -0.434 18.559 19.000 -0.013 0.000 0.806 13 A HN 0.600 nan 8.150 nan 0.000 0.451 14 K N -1.052 119.261 120.400 -0.145 0.000 2.296 14 K HA 0.010 4.331 4.320 0.001 0.000 0.200 14 K C 0.266 176.702 176.600 -0.273 0.000 1.048 14 K CA 0.529 56.702 56.287 -0.189 0.000 0.966 14 K CB 0.090 32.470 32.500 -0.200 0.000 0.754 14 K HN 0.151 nan 8.250 nan 0.000 0.466 15 R N 1.898 122.163 120.500 -0.392 0.000 3.570 15 R HA 0.075 4.416 4.340 0.001 0.000 0.233 15 R C -0.196 175.971 176.300 -0.222 0.000 1.492 15 R CA -0.034 55.781 56.100 -0.474 0.000 1.504 15 R CB -0.570 29.081 30.300 -1.082 0.000 1.314 15 R HN 0.374 nan 8.270 nan 0.000 0.687 16 N N -1.470 117.143 118.700 -0.146 0.000 2.351 16 N HA 0.029 4.769 4.740 0.001 0.000 0.254 16 N C -0.480 174.997 175.510 -0.055 0.000 1.241 16 N CA -0.387 52.619 53.050 -0.074 0.000 0.883 16 N CB 0.906 39.359 38.487 -0.058 0.000 1.202 16 N HN 0.208 nan 8.380 nan 0.000 0.512 17 T N -4.987 109.529 114.554 -0.063 0.000 2.887 17 T HA 0.607 4.957 4.350 0.001 0.000 0.292 17 T C 1.083 175.766 174.700 -0.029 0.000 1.087 17 T CA -0.478 61.597 62.100 -0.042 0.000 1.009 17 T CB 1.637 70.477 68.868 -0.047 0.000 1.203 17 T HN 0.000 nan 8.240 nan 0.000 0.518 18 A N -0.067 122.742 122.820 -0.018 0.000 2.125 18 A HA -0.008 4.313 4.320 0.001 0.000 0.219 18 A C 1.960 179.542 177.584 -0.004 0.000 1.156 18 A CA 1.418 53.451 52.037 -0.008 0.000 0.671 18 A CB -0.978 18.018 19.000 -0.007 0.000 0.794 18 A HN 0.929 nan 8.150 nan 0.000 0.459 19 E N -1.013 119.178 120.200 -0.015 0.000 2.208 19 E HA -0.026 4.324 4.350 0.001 0.000 0.193 19 E C 0.310 176.904 176.600 -0.009 0.000 0.988 19 E CA 0.666 57.059 56.400 -0.012 0.000 0.828 19 E CB 0.186 29.871 29.700 -0.024 0.000 0.763 19 E HN 0.677 nan 8.360 nan 0.000 0.478 20 E N 0.518 120.701 120.200 -0.028 0.000 2.565 20 E HA 0.093 4.443 4.350 0.001 0.000 0.343 20 E C -1.646 174.922 176.600 -0.053 0.000 0.968 20 E CA -0.133 56.250 56.400 -0.027 0.000 0.773 20 E CB 1.139 30.773 29.700 -0.111 0.000 1.513 20 E HN -0.123 nan 8.360 nan 0.000 0.384 21 T N 3.061 117.659 114.554 0.074 0.000 2.756 21 T HA 0.441 4.791 4.350 0.001 0.000 0.290 21 T C -0.782 174.114 174.700 0.327 0.000 0.985 21 T CA -0.522 61.641 62.100 0.105 0.000 0.955 21 T CB 0.336 69.247 68.868 0.071 0.000 0.930 21 T HN 0.204 nan 8.240 nan 0.000 0.451 22 W N 2.788 124.052 121.300 -0.059 0.000 2.706 22 W HA 0.793 5.453 4.660 0.001 0.000 0.346 22 W C -0.090 176.401 176.519 -0.046 0.000 1.071 22 W CA -1.737 55.565 57.345 -0.072 0.000 1.206 22 W CB 1.454 30.835 29.460 -0.132 0.000 1.413 22 W HN 0.470 nan 8.180 nan 0.000 0.542 23 M N 1.541 121.257 119.600 0.195 0.000 2.465 23 M HA 0.520 5.000 4.480 0.001 0.000 0.284 23 M C -2.051 174.319 176.300 0.118 0.000 1.212 23 M CA -0.601 54.767 55.300 0.114 0.000 0.910 23 M CB 1.851 34.482 32.600 0.052 0.000 1.725 23 M HN 0.039 nan 8.290 nan 0.000 0.477 24 V N 5.147 125.111 119.914 0.084 0.000 2.435 24 V HA 0.607 4.728 4.120 0.001 0.000 0.290 24 V C -0.602 175.520 176.094 0.047 0.000 1.030 24 V CA -0.594 61.758 62.300 0.087 0.000 0.881 24 V CB 1.779 33.641 31.823 0.065 0.000 0.983 24 V HN 0.596 nan 8.190 nan 0.000 0.445 25 I N 4.629 125.259 120.570 0.100 0.000 2.512 25 I HA 0.419 4.590 4.170 0.001 0.000 0.287 25 I C 0.057 176.213 176.117 0.066 0.000 1.069 25 I CA -0.445 60.804 61.300 -0.085 0.000 1.056 25 I CB 1.416 39.192 38.000 -0.373 0.000 1.229 25 I HN 0.746 nan 8.210 nan 0.000 0.429 26 H N 4.671 123.759 119.070 0.031 0.000 2.604 26 H HA -0.195 4.361 4.556 0.001 0.000 0.321 26 H C 1.419 176.791 175.328 0.072 0.000 1.132 26 H CA 1.097 57.177 56.048 0.053 0.000 1.129 26 H CB -0.974 28.814 29.762 0.044 0.000 1.526 26 H HN 1.124 nan 8.280 nan 0.000 0.415 27 G N -0.005 108.883 108.800 0.147 0.000 2.168 27 G HA2 -0.345 3.616 3.960 0.001 0.000 0.263 27 G HA3 -0.345 3.616 3.960 0.001 0.000 0.263 27 G C 0.372 175.342 174.900 0.116 0.000 0.977 27 G CA 0.680 45.856 45.100 0.127 0.000 0.659 27 G HN 0.619 nan 8.290 nan 0.000 0.533 28 R N -0.922 119.645 120.500 0.112 0.000 2.740 28 R HA 0.635 4.976 4.340 0.001 0.000 0.282 28 R C -0.491 175.692 176.300 -0.194 0.000 0.969 28 R CA -0.869 55.233 56.100 0.002 0.000 0.918 28 R CB 2.447 32.779 30.300 0.053 0.000 1.175 28 R HN 0.074 nan 8.270 nan 0.000 0.464 29 V N 2.907 122.567 119.914 -0.423 0.000 2.427 29 V HA 0.384 4.504 4.120 0.001 0.000 0.286 29 V C -0.992 174.588 176.094 -0.857 0.000 1.034 29 V CA -0.606 61.403 62.300 -0.485 0.000 0.893 29 V CB 0.863 32.423 31.823 -0.439 0.000 0.982 29 V HN 0.578 nan 8.190 nan 0.000 0.452 30 Y N 1.564 121.692 120.300 -0.286 0.000 2.409 30 Y HA 0.455 5.006 4.550 0.001 0.000 0.343 30 Y C 0.011 175.727 175.900 -0.306 0.000 0.973 30 Y CA -1.023 56.929 58.100 -0.247 0.000 1.064 30 Y CB 1.705 40.095 38.460 -0.117 0.000 1.207 30 Y HN 0.569 nan 8.280 nan 0.000 0.452 31 D N 4.358 124.663 120.400 -0.158 0.000 2.428 31 D HA 0.169 4.809 4.640 0.001 0.000 0.221 31 D C 0.305 176.662 176.300 0.096 0.000 1.123 31 D CA -0.233 53.723 54.000 -0.074 0.000 0.869 31 D CB 0.598 41.334 40.800 -0.107 0.000 1.032 31 D HN 0.691 nan 8.370 nan 0.000 0.506 32 I N 0.675 121.276 120.570 0.052 0.000 3.891 32 I HA 0.120 4.290 4.170 0.001 0.000 0.331 32 I C 1.124 177.234 176.117 -0.013 0.000 1.406 32 I CA -0.470 60.759 61.300 -0.119 0.000 1.139 32 I CB 0.043 37.959 38.000 -0.140 0.000 1.056 32 I HN -0.014 nan 8.210 nan 0.000 0.399 33 T N 1.752 116.355 114.554 0.082 0.000 2.653 33 T HA -0.213 4.137 4.350 0.001 0.000 0.268 33 T C 1.924 176.667 174.700 0.072 0.000 1.035 33 T CA 2.180 64.331 62.100 0.083 0.000 1.154 33 T CB -0.310 68.625 68.868 0.112 0.000 0.862 33 T HN 0.538 nan 8.240 nan 0.000 0.441 34 R N -0.301 120.268 120.500 0.115 0.000 2.189 34 R HA 0.112 4.452 4.340 0.001 0.000 0.218 34 R C 2.057 178.440 176.300 0.139 0.000 1.074 34 R CA 0.718 56.903 56.100 0.142 0.000 0.991 34 R CB -0.346 30.090 30.300 0.227 0.000 0.883 34 R HN 0.369 nan 8.270 nan 0.000 0.457 35 F N 1.490 121.363 119.950 -0.129 0.000 2.558 35 F HA 0.068 4.595 4.527 0.000 0.000 0.298 35 F C 1.628 177.383 175.800 -0.075 0.000 1.119 35 F CA 0.461 58.355 58.000 -0.175 0.000 1.451 35 F CB 0.008 38.634 39.000 -0.623 0.000 1.091 35 F HN -0.124 nan 8.300 nan 0.000 0.563 36 L N 0.058 121.200 121.223 -0.135 0.000 2.021 36 L HA -0.328 4.013 4.340 0.001 0.000 0.215 36 L C 2.617 179.364 176.870 -0.205 0.000 1.074 36 L CA 2.045 56.787 54.840 -0.163 0.000 0.760 36 L CB -1.138 40.887 42.059 -0.057 0.000 0.889 36 L HN 0.337 nan 8.230 nan 0.000 0.433 37 S N -1.760 113.849 115.700 -0.152 0.000 2.561 37 S HA -0.034 4.436 4.470 0.001 0.000 0.225 37 S C 1.453 175.952 174.600 -0.168 0.000 0.977 37 S CA 0.383 58.511 58.200 -0.120 0.000 0.926 37 S CB -0.020 63.147 63.200 -0.056 0.000 0.769 37 S HN 0.395 nan 8.310 nan 0.000 0.533 38 E N 0.701 120.712 120.200 -0.315 0.000 2.431 38 E HA 0.086 4.436 4.350 0.001 0.000 0.200 38 E C 0.227 176.546 176.600 -0.467 0.000 0.995 38 E CA -0.033 56.183 56.400 -0.306 0.000 0.915 38 E CB -0.459 29.151 29.700 -0.150 0.000 0.930 38 E HN 0.761 nan 8.360 nan 0.000 0.496 39 H N 2.995 121.510 119.070 -0.925 0.000 3.145 39 H HA 0.001 4.557 4.556 0.001 0.000 0.288 39 H C -1.576 173.638 175.328 -0.190 0.000 0.969 39 H CA -1.254 54.404 56.048 -0.650 0.000 1.444 39 H CB 1.151 30.608 29.762 -0.508 0.000 1.500 39 H HN -0.192 nan 8.280 nan 0.000 0.552 40 P HA -0.093 nan 4.420 nan 0.000 0.219 40 P C 1.265 178.301 177.300 -0.440 0.000 1.146 40 P CA 1.428 64.345 63.100 -0.304 0.000 0.808 40 P CB 0.107 31.716 31.700 -0.151 0.000 0.779 41 G N -1.677 106.545 108.800 -0.964 0.000 2.920 41 G HA2 0.390 4.350 3.960 0.001 0.000 0.208 41 G HA3 0.390 4.350 3.960 0.001 0.000 0.208 41 G C 0.583 175.364 174.900 -0.197 0.000 1.159 41 G CA 0.333 45.111 45.100 -0.537 0.000 0.784 41 G HN 0.566 nan 8.290 nan 0.000 0.535 42 G N -0.481 108.218 108.800 -0.168 0.000 2.662 42 G HA2 -0.173 3.788 3.960 0.001 0.000 0.686 42 G HA3 -0.173 3.788 3.960 0.001 0.000 0.686 42 G C 0.231 175.223 174.900 0.153 0.000 1.271 42 G CA 0.181 45.290 45.100 0.014 0.000 0.816 42 G HN 0.212 nan 8.290 nan 0.000 0.608 43 E N -0.464 119.768 120.200 0.053 0.000 2.122 43 E HA -0.032 4.319 4.350 0.001 0.000 0.190 43 E C 2.065 178.687 176.600 0.037 0.000 0.977 43 E CA 1.022 57.441 56.400 0.032 0.000 0.820 43 E CB -0.002 29.693 29.700 -0.008 0.000 0.770 43 E HN 0.633 nan 8.360 nan 0.000 0.462 44 E N 0.349 120.570 120.200 0.035 0.000 2.085 44 E HA -0.215 4.135 4.350 0.001 0.000 0.194 44 E C 1.996 178.620 176.600 0.040 0.000 0.994 44 E CA 1.042 57.459 56.400 0.029 0.000 0.801 44 E CB -0.047 29.667 29.700 0.022 0.000 0.743 44 E HN 0.234 nan 8.360 nan 0.000 0.453 45 I N 0.665 121.276 120.570 0.068 0.000 2.493 45 I HA -0.186 3.984 4.170 0.001 0.000 0.254 45 I C 1.868 178.021 176.117 0.061 0.000 1.160 45 I CA 0.935 62.282 61.300 0.079 0.000 1.445 45 I CB 0.026 38.101 38.000 0.125 0.000 1.086 45 I HN 0.209 nan 8.210 nan 0.000 0.433 46 L N -1.240 120.006 121.223 0.040 0.000 2.127 46 L HA -0.112 4.228 4.340 0.001 0.000 0.203 46 L C 2.359 179.230 176.870 0.002 0.000 1.080 46 L CA 0.888 55.720 54.840 -0.012 0.000 0.768 46 L CB -0.511 41.507 42.059 -0.069 0.000 0.924 46 L HN 0.163 nan 8.230 nan 0.000 0.444 47 L N -0.080 121.147 121.223 0.007 0.000 2.083 47 L HA -0.232 4.108 4.340 0.001 0.000 0.209 47 L C 2.547 179.422 176.870 0.008 0.000 1.083 47 L CA 1.200 56.043 54.840 0.005 0.000 0.752 47 L CB -0.431 41.630 42.059 0.003 0.000 0.899 47 L HN 0.352 nan 8.230 nan 0.000 0.433 48 E N 0.245 120.453 120.200 0.014 0.000 2.130 48 E HA -0.265 4.085 4.350 0.001 0.000 0.196 48 E C 1.592 178.202 176.600 0.015 0.000 0.998 48 E CA 1.313 57.722 56.400 0.015 0.000 0.806 48 E CB 0.134 29.848 29.700 0.023 0.000 0.738 48 E HN 0.540 nan 8.360 nan 0.000 0.459 49 Q N -0.349 119.462 119.800 0.018 0.000 2.188 49 Q HA 0.295 4.636 4.340 0.001 0.000 0.212 49 Q C -0.537 175.475 176.000 0.019 0.000 0.846 49 Q CA -0.283 55.532 55.803 0.020 0.000 0.989 49 Q CB 1.373 30.127 28.738 0.026 0.000 1.114 49 Q HN 0.162 nan 8.270 nan 0.000 0.488 50 A N 0.051 122.880 122.820 0.016 0.000 2.462 50 A HA 0.440 4.760 4.320 0.001 0.000 0.243 50 A C 1.267 178.862 177.584 0.019 0.000 1.076 50 A CA 0.872 52.922 52.037 0.022 0.000 0.773 50 A CB -0.156 18.849 19.000 0.010 0.000 1.010 50 A HN 0.547 nan 8.150 nan 0.000 0.493 51 G N -0.177 108.646 108.800 0.038 0.000 2.162 51 G HA2 0.192 4.152 3.960 0.001 0.000 0.260 51 G HA3 0.192 4.152 3.960 0.001 0.000 0.260 51 G C 0.397 175.320 174.900 0.038 0.000 0.976 51 G CA 0.864 45.979 45.100 0.025 0.000 0.655 51 G HN 2.277 nan 8.290 nan 0.000 0.533 52 A N -1.030 121.817 122.820 0.044 0.000 2.483 52 A HA 0.707 5.028 4.320 0.001 0.000 0.286 52 A C -0.818 176.790 177.584 0.040 0.000 1.207 52 A CA 0.129 52.189 52.037 0.039 0.000 0.764 52 A CB 1.212 20.227 19.000 0.026 0.000 1.341 52 A HN 0.302 nan 8.150 nan 0.000 0.428 53 D N 0.695 121.114 120.400 0.032 0.000 2.339 53 D HA 0.475 5.115 4.640 0.001 0.000 0.241 53 D C 0.454 176.757 176.300 0.006 0.000 1.183 53 D CA 0.485 54.496 54.000 0.019 0.000 0.859 53 D CB 1.277 42.089 40.800 0.020 0.000 1.067 53 D HN 0.549 nan 8.370 nan 0.000 0.484 54 A N 3.261 126.075 122.820 -0.011 0.000 2.545 54 A HA 0.124 4.445 4.320 0.001 0.000 0.277 54 A C 1.739 179.321 177.584 -0.004 0.000 1.301 54 A CA -0.235 51.803 52.037 0.002 0.000 0.935 54 A CB 0.025 19.028 19.000 0.005 0.000 1.093 54 A HN 0.558 nan 8.150 nan 0.000 0.519 55 T N -0.057 114.456 114.554 -0.068 0.000 2.684 55 T HA -0.208 4.142 4.350 0.001 0.000 0.267 55 T C 1.778 176.471 174.700 -0.012 0.000 1.036 55 T CA 1.896 63.908 62.100 -0.146 0.000 1.148 55 T CB -0.112 68.584 68.868 -0.287 0.000 0.863 55 T HN 0.739 nan 8.240 nan 0.000 0.436 56 E N 0.543 120.751 120.200 0.012 0.000 2.031 56 E HA -0.135 4.215 4.350 0.001 0.000 0.193 56 E C 2.429 179.078 176.600 0.083 0.000 0.994 56 E CA 1.313 57.741 56.400 0.047 0.000 0.800 56 E CB -0.083 29.640 29.700 0.037 0.000 0.752 56 E HN 0.328 nan 8.360 nan 0.000 0.447 57 S N 0.020 115.776 115.700 0.092 0.000 2.368 57 S HA -0.146 4.325 4.470 0.001 0.000 0.225 57 S C 1.504 176.212 174.600 0.180 0.000 1.030 57 S CA 1.023 59.292 58.200 0.115 0.000 0.999 57 S CB -0.426 62.839 63.200 0.107 0.000 0.844 57 S HN 0.370 nan 8.310 nan 0.000 0.459 58 F N 2.617 122.588 119.950 0.035 0.000 2.126 58 F HA -0.140 4.388 4.527 0.001 0.000 0.299 58 F C 2.305 178.219 175.800 0.190 0.000 1.096 58 F CA 1.484 59.510 58.000 0.044 0.000 1.255 58 F CB -0.121 38.794 39.000 -0.142 0.000 0.997 58 F HN 0.087 nan 8.300 nan 0.000 0.479 59 E N 0.134 120.453 120.200 0.200 0.000 2.112 59 E HA -0.135 4.215 4.350 0.001 0.000 0.190 59 E C 1.860 178.495 176.600 0.058 0.000 0.979 59 E CA 1.211 57.686 56.400 0.125 0.000 0.814 59 E CB -0.530 29.281 29.700 0.185 0.000 0.762 59 E HN 0.460 nan 8.360 nan 0.000 0.460 60 D N 0.803 121.241 120.400 0.064 0.000 2.097 60 D HA -0.146 4.495 4.640 0.001 0.000 0.195 60 D C 1.995 178.297 176.300 0.004 0.000 0.989 60 D CA 0.951 54.973 54.000 0.036 0.000 0.827 60 D CB -0.252 40.574 40.800 0.044 0.000 0.966 60 D HN 0.313 nan 8.370 nan 0.000 0.456 61 I N -1.985 118.584 120.570 -0.001 0.000 3.111 61 I HA 0.241 4.411 4.170 0.001 0.000 0.272 61 I C 0.854 176.880 176.117 -0.150 0.000 1.268 61 I CA 0.447 61.710 61.300 -0.062 0.000 1.467 61 I CB -0.485 37.484 38.000 -0.050 0.000 1.087 61 I HN -0.003 nan 8.210 nan 0.000 0.467 62 G N 0.754 109.479 108.800 -0.126 0.000 3.129 62 G HA2 -0.228 3.732 3.960 0.001 0.000 0.686 62 G HA3 -0.228 3.732 3.960 0.001 0.000 0.686 62 G C -0.838 173.849 174.900 -0.354 0.000 0.989 62 G CA -0.137 44.867 45.100 -0.160 0.000 0.810 62 G HN 0.762 nan 8.290 nan 0.000 0.539 63 H N 0.705 119.579 119.070 -0.327 0.000 2.679 63 H HA 0.681 5.237 4.556 0.001 0.000 0.360 63 H C 0.781 176.010 175.328 -0.167 0.000 1.105 63 H CA 0.109 55.950 56.048 -0.346 0.000 1.196 63 H CB 1.735 31.002 29.762 -0.825 0.000 1.636 63 H HN 0.956 nan 8.280 nan 0.000 0.531 64 S N 2.815 118.516 115.700 0.002 0.000 2.596 64 S HA 0.101 4.571 4.470 0.001 0.000 0.260 64 S C -1.626 173.014 174.600 0.068 0.000 1.336 64 S CA -0.901 57.314 58.200 0.025 0.000 0.993 64 S CB 1.186 64.396 63.200 0.017 0.000 0.923 64 S HN 0.428 nan 8.310 nan 0.000 0.567 65 P HA -0.072 nan 4.420 nan 0.000 0.218 65 P C 0.730 178.068 177.300 0.062 0.000 1.148 65 P CA 1.171 64.305 63.100 0.056 0.000 0.822 65 P CB -0.022 31.699 31.700 0.034 0.000 0.784 66 D N -0.671 119.766 120.400 0.060 0.000 2.117 66 D HA -0.099 4.541 4.640 0.001 0.000 0.198 66 D C 1.969 178.323 176.300 0.091 0.000 0.982 66 D CA 1.393 55.431 54.000 0.064 0.000 0.828 66 D CB -0.538 40.298 40.800 0.059 0.000 0.967 66 D HN 0.083 nan 8.370 nan 0.000 0.464 67 A N 1.521 124.418 122.820 0.128 0.000 1.902 67 A HA -0.193 4.127 4.320 0.001 0.000 0.217 67 A C 2.202 179.885 177.584 0.164 0.000 1.181 67 A CA 1.216 53.365 52.037 0.187 0.000 0.623 67 A CB -0.486 18.691 19.000 0.296 0.000 0.818 67 A HN 0.120 nan 8.150 nan 0.000 0.443 68 R N -0.486 120.121 120.500 0.178 0.000 2.120 68 R HA -0.080 4.260 4.340 0.001 0.000 0.234 68 R C 1.974 178.302 176.300 0.046 0.000 1.123 68 R CA 1.254 57.441 56.100 0.145 0.000 0.975 68 R CB -0.193 30.201 30.300 0.157 0.000 0.866 68 R HN 0.470 nan 8.270 nan 0.000 0.446 69 E N 0.533 120.758 120.200 0.041 0.000 2.107 69 E HA -0.123 4.227 4.350 0.001 0.000 0.191 69 E C 1.953 178.549 176.600 -0.007 0.000 0.982 69 E CA 1.043 57.450 56.400 0.012 0.000 0.809 69 E CB -0.049 29.661 29.700 0.016 0.000 0.756 69 E HN 0.365 nan 8.360 nan 0.000 0.459 70 M N 0.354 119.957 119.600 0.005 0.000 2.159 70 M HA -0.148 4.332 4.480 0.001 0.000 0.263 70 M C 2.366 178.637 176.300 -0.048 0.000 1.063 70 M CA 0.940 56.233 55.300 -0.013 0.000 1.110 70 M CB -0.172 32.438 32.600 0.016 0.000 1.374 70 M HN 0.109 nan 8.290 nan 0.000 0.411 71 L N 0.283 121.457 121.223 -0.082 0.000 2.013 71 L HA -0.312 4.028 4.340 0.001 0.000 0.212 71 L C 2.247 179.115 176.870 -0.004 0.000 1.073 71 L CA 1.743 56.480 54.840 -0.172 0.000 0.753 71 L CB -0.455 41.388 42.059 -0.359 0.000 0.890 71 L HN 0.321 nan 8.230 nan 0.000 0.432 72 K N -0.317 120.093 120.400 0.017 0.000 2.218 72 K HA -0.262 4.058 4.320 0.001 0.000 0.205 72 K C 1.867 178.482 176.600 0.026 0.000 1.046 72 K CA 1.819 58.148 56.287 0.070 0.000 0.933 72 K CB -0.225 32.266 32.500 -0.015 0.000 0.728 72 K HN 0.624 nan 8.250 nan 0.000 0.454 73 Q N -0.458 119.249 119.800 -0.156 0.000 2.436 73 Q HA -0.118 4.223 4.340 0.001 0.000 0.209 73 Q C 0.650 176.399 176.000 -0.418 0.000 0.965 73 Q CA 1.137 56.740 55.803 -0.334 0.000 0.910 73 Q CB -0.032 28.394 28.738 -0.520 0.000 0.980 73 Q HN 0.422 nan 8.270 nan 0.000 0.491 74 Y N -0.705 119.657 120.300 0.104 0.000 2.458 74 Y HA 0.178 4.728 4.550 0.001 0.000 0.256 74 Y C 0.058 176.053 175.900 0.159 0.000 1.159 74 Y CA -1.343 56.824 58.100 0.112 0.000 1.261 74 Y CB -0.027 38.472 38.460 0.065 0.000 1.119 74 Y HN 0.137 nan 8.280 nan 0.000 0.524 75 Y N 2.697 123.085 120.300 0.146 0.000 2.620 75 Y HA 0.110 4.661 4.550 0.001 0.000 0.330 75 Y C 1.174 176.932 175.900 -0.237 0.000 1.186 75 Y CA -0.278 57.711 58.100 -0.185 0.000 1.467 75 Y CB 0.493 38.867 38.460 -0.143 0.000 1.262 75 Y HN 0.246 nan 8.280 nan 0.000 0.550 76 I N 2.185 122.095 120.570 -1.100 0.000 4.526 76 I HA 0.697 4.868 4.170 0.001 0.000 0.330 76 I C 0.587 176.169 176.117 -0.892 0.000 1.323 76 I CA 0.306 61.104 61.300 -0.837 0.000 1.218 76 I CB 0.661 38.263 38.000 -0.663 0.000 1.233 76 I HN 0.727 nan 8.210 nan 0.000 0.430 77 G N 0.477 108.456 108.800 -1.368 0.000 2.315 77 G HA2 0.286 4.247 3.960 0.001 0.000 0.294 77 G HA3 0.286 4.247 3.960 0.001 0.000 0.294 77 G C -2.411 172.240 174.900 -0.415 0.000 1.300 77 G CA -0.545 44.128 45.100 -0.711 0.000 0.843 77 G HN 0.007 nan 8.290 nan 0.000 0.527 78 D N -0.849 119.421 120.400 -0.218 0.000 2.299 78 D HA 0.576 5.217 4.640 0.001 0.000 0.243 78 D C 0.336 176.721 176.300 0.142 0.000 0.982 78 D CA -0.355 53.639 54.000 -0.011 0.000 0.924 78 D CB 2.083 42.892 40.800 0.015 0.000 1.238 78 D HN 0.268 nan 8.370 nan 0.000 0.484 79 V N 1.939 121.963 119.914 0.184 0.000 2.637 79 V HA -0.022 4.098 4.120 0.001 0.000 0.296 79 V C 0.823 177.093 176.094 0.293 0.000 1.046 79 V CA -0.107 62.328 62.300 0.225 0.000 1.066 79 V CB 0.531 32.450 31.823 0.160 0.000 0.968 79 V HN 0.507 nan 8.190 nan 0.000 0.483 80 H N 7.296 126.482 119.070 0.194 0.000 3.001 80 H HA 0.025 4.582 4.556 0.001 0.000 0.334 80 H C -1.679 173.643 175.328 -0.011 0.000 1.034 80 H CA -1.123 54.970 56.048 0.075 0.000 1.420 80 H CB 1.525 31.318 29.762 0.051 0.000 1.405 80 H HN 0.398 nan 8.280 nan 0.000 0.593 81 P HA -0.188 nan 4.420 nan 0.000 0.217 81 P C 1.103 178.443 177.300 0.067 0.000 1.151 81 P CA 1.397 64.406 63.100 -0.152 0.000 0.849 81 P CB 0.356 31.850 31.700 -0.344 0.000 0.787 82 N N -0.872 118.015 118.700 0.310 0.000 2.289 82 N HA -0.110 4.631 4.740 0.001 0.000 0.184 82 N C 0.661 176.240 175.510 0.116 0.000 1.016 82 N CA 1.166 54.330 53.050 0.189 0.000 0.872 82 N CB -0.607 37.961 38.487 0.134 0.000 0.973 82 N HN 0.221 nan 8.380 nan 0.000 0.433 83 D N 0.165 120.652 120.400 0.144 0.000 2.388 83 D HA 0.160 4.800 4.640 0.001 0.000 0.221 83 D C 0.223 176.575 176.300 0.086 0.000 1.133 83 D CA -0.040 54.018 54.000 0.098 0.000 0.831 83 D CB 0.546 41.410 40.800 0.106 0.000 0.962 83 D HN 0.184 nan 8.370 nan 0.000 0.502 84 L N 0.775 122.044 121.223 0.076 0.000 2.399 84 L HA 0.231 4.571 4.340 0.001 0.000 0.266 84 L C 0.884 177.784 176.870 0.051 0.000 1.114 84 L CA -0.745 54.133 54.840 0.064 0.000 0.804 84 L CB 1.241 43.332 42.059 0.053 0.000 1.146 84 L HN -0.234 nan 8.230 nan 0.000 0.451 85 K N 2.830 123.260 120.400 0.051 0.000 2.451 85 K HA 0.161 4.482 4.320 0.001 0.000 0.280 85 K C -1.860 174.762 176.600 0.037 0.000 1.020 85 K CA -1.056 55.256 56.287 0.043 0.000 1.008 85 K CB 0.398 32.926 32.500 0.046 0.000 0.917 85 K HN 0.304 nan 8.250 nan 0.000 0.478 86 P HA 0.000 nan 4.420 nan 0.000 0.216 86 P CA 0.000 63.114 63.100 0.024 0.000 0.800 86 P CB 0.000 31.713 31.700 0.022 0.000 0.726